CID 15957697

(3s,6r,11r,17s,20s)-6-amino-3-benzyl-17-(1h-indol-3-ylmethyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxylic acid

Structural Information

Molecular Formula
C33H39N7O7S2
SMILES
C1C[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N2C1)CC3=CC=CC=C3)N)C(=O)O)CC4=CNC5=CC=CC=C54
InChI
InChI=1S/C33H39N7O7S2/c34-22-17-48-49-18-26(33(46)47)37-28(41)16-36-30(43)24(14-20-15-35-23-10-5-4-9-21(20)23)38-31(44)27-11-6-12-40(27)32(45)25(39-29(22)42)13-19-7-2-1-3-8-19/h1-5,7-10,15,22,24-27,35H,6,11-14,16-18,34H2,(H,36,43)(H,37,41)(H,38,44)(H,39,42)(H,46,47)/t22-,24-,25-,26-,27-/m0/s1
InChIKey
CSAAEYLCLZHDCD-KGRAHGMMSA-N
Compound name
(3S,6R,11R,17S,20S)-6-amino-3-benzyl-17-(1H-indol-3-ylmethyl)-2,5,13,16,19-pentaoxo-8,9-dithia-1,4,12,15,18-pentazabicyclo[18.3.0]tricosane-11-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

709.2352 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.24248 248.1
[M+Na]+ 732.22442 257.1
[M-H]- 708.22792 239.1
[M+NH4]+ 727.26902 248.1
[M+K]+ 748.19836 243.0
[M+H-H2O]+ 692.23246 220.4
[M+HCOO]- 754.23340 249.4
[M+CH3COO]- 768.24905 252.8
[M+Na-2H]- 730.20987 244.3
[M]+ 709.23465 265.2
[M]- 709.23575 265.2
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.