CID 155802063

(3s)-4-[[(2s,5s,8s,11s,12s,15s,18s,21r)-2-[(2s)-butan-2-yl]-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid

Structural Information

Molecular Formula
C49H69N7O14
SMILES
CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CC3=CC=C(C=C3)O)O)[C@@H](C)CC)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C49H69N7O14/c1-8-10-11-12-37(59)50-35(25-39(61)62)44(64)54-41-28(6)70-49(69)40(26(3)4)53-45(65)36(24-30-15-19-32(58)20-16-30)55(7)48(68)42(27(5)9-2)56-38(60)22-21-33(47(56)67)51-43(63)34(52-46(41)66)23-29-13-17-31(57)18-14-29/h13-20,26-28,33-36,38,40-42,57-58,60H,8-12,21-25H2,1-7H3,(H,50,59)(H,51,63)(H,52,66)(H,53,65)(H,54,64)(H,61,62)/t27-,28-,33-,34-,35-,36-,38+,40-,41-,42-/m0/s1
InChIKey
GHKMHLKAFWFBIP-NXEMVWDVSA-N
Compound name
(3S)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

979.49023 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 980.49751 309.7
[M+Na]+ 1002.4794 310.5
[M-H]- 978.48295 302.7
[M+NH4]+ 997.52405 307.2
[M+K]+ 1018.4534 289.3
[M+H-H2O]+ 962.48749 281.9
[M+HCOO]- 1024.4884 307.4
[M+CH3COO]- 1038.5041 309.5
[M+Na-2H]- 1000.4649 323.5
[M]+ 979.48968 323.6
[M]- 979.49078 323.6
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.