CID 155802341

(3s)-4-[[(2r,5s,8s,11s,12s,15s,18s,21r)-2-[(2r)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-(1h-indol-3-ylmethyl)-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
C48H73N11O12
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)CCCN=C(N)N)O)[C@H](C)CC)C)CC3=CNC4=CC=CC=C43)C(C)C)C
InChI
InChI=1S/C48H73N11O12/c1-8-10-11-18-35(60)53-33(23-37(62)63)42(65)57-39-27(6)71-47(70)38(25(3)4)56-43(66)34(22-28-24-52-30-16-13-12-15-29(28)30)58(7)46(69)40(26(5)9-2)59-36(61)20-19-32(45(59)68)55-41(64)31(54-44(39)67)17-14-21-51-48(49)50/h12-13,15-16,24-27,31-34,36,38-40,52,61H,8-11,14,17-23H2,1-7H3,(H,53,60)(H,54,67)(H,55,64)(H,56,66)(H,57,65)(H,62,63)(H4,49,50,51)/t26-,27+,31+,32+,33+,34+,36-,38+,39+,40-/m1/s1
InChIKey
TWXCIJLXMTYXKC-YDTVVUIVSA-N
Compound name
(3S)-4-[[(2R,5S,8S,11S,12S,15S,18S,21R)-2-[(2R)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-(1H-indol-3-ylmethyl)-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

995.544 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 996.55128 315.2
[M+Na]+ 1018.5332 313.9
[M-H]- 994.53672 307.0
[M+NH4]+ 1013.5778 312.2
[M+K]+ 1034.5072 300.2
[M+H-H2O]+ 978.54126 286.9
[M+HCOO]- 1040.5422 311.9
[M+CH3COO]- 1054.5579 313.7
[M+Na-2H]- 1016.5187 328.2
[M]+ 995.54345 330.9
[M]- 995.54455 330.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.