CID 155802073

2-[(3r,6s,9r,10r,13r,16s)-6-(3-amino-3-oxopropyl)-9-[[(2s)-2-[[(2s)-2-[[(2r)-2-[[(2r)-2-[[(2s)-2-[[(2s)-1-[3-(4-bromophenyl)-2-[[(2r)-2-formamidopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylpentanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfopropanoyl]amino]-7,10-dimethyl-2,5,8,12,15-pentaoxo-3-propan-2-yl-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-13-yl]acetic acid

Structural Information

Molecular Formula
C75H109BrN18O22S
SMILES
CCC(C)(C)[C@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CS(=O)(=O)O)C(=O)N[C@@H]3[C@H](OC(=O)[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)[C@@H](N(C3=O)C)CCC(=O)N)C(C)C)CC(=O)O)C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@@H]5CCCN5C(=O)C(C(C6=CC=C(C=C6)Br)O)NC(=O)[C@@H](C)NC=O
InChI
InChI=1S/C75H109BrN18O22S/c1-12-75(9,10)59(91-67(107)58(74(6,7)8)90-66(106)51-22-17-31-94(51)71(111)56(89-60(100)38(4)82-36-95)57(99)40-23-25-42(76)26-24-40)68(108)84-46(32-41-34-81-44-19-14-13-18-43(41)44)62(102)83-45(20-15-29-80-73(78)79)61(101)86-48(35-117(113,114)115)63(103)88-55-39(5)116-72(112)47(33-53(97)98)85-65(105)50-21-16-30-93(50)70(110)54(37(2)3)87-64(104)49(27-28-52(77)96)92(11)69(55)109/h13-14,18-19,23-26,34,36-39,45-51,54-59,81,99H,12,15-17,20-22,27-33,35H2,1-11H3,(H2,77,96)(H,82,95)(H,83,102)(H,84,108)(H,85,105)(H,86,101)(H,87,104)(H,88,103)(H,89,100)(H,90,106)(H,91,107)(H,97,98)(H4,78,79,80)(H,113,114,115)/t38-,39-,45+,46-,47-,48-,49+,50+,51+,54-,55-,56?,57?,58-,59+/m1/s1
InChIKey
GUGALNGMVNRENE-MXBNAZQTSA-N
Compound name
2-[(3R,6S,9R,10R,13R,16S)-6-(3-amino-3-oxopropyl)-9-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[3-(4-bromophenyl)-2-[[(2R)-2-formamidopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfopropanoyl]amino]-7,10-dimethyl-2,5,8,12,15-pentaoxo-3-propan-2-yl-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-13-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1724.6868 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1725.6941 369.4
[M+Na]+ 1747.6760 362.2
[M-H]- 1723.6795 374.2
[M+NH4]+ 1742.7206 366.7
[M+K]+ 1763.6500 358.3
[M+H-H2O]+ 1707.6841 338.8
[M+HCOO]- 1769.6850 364.0
[M+CH3COO]- 1783.7007 363.3
[M+Na-2H]- 1745.6615 397.9
[M]+ 1724.6863 374.4
[M]- 1724.6873 374.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.