CID 10327792

Chembl334721

Structural Information

Molecular Formula
C38H48N8O7S
SMILES
CC(C)C[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CC(=O)NC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CCSC
InChI
InChI=1S/C38H48N8O7S/c1-21(2)15-27-34(49)41-26(13-14-54-3)33(48)45-30-18-32(47)40-20-31(38(53)42-27)46-35(50)28(16-22-9-5-4-6-10-22)43-36(51)29(44-37(30)52)17-23-19-39-25-12-8-7-11-24(23)25/h4-12,19,21,26-31,39H,13-18,20H2,1-3H3,(H,40,47)(H,41,49)(H,42,53)(H,43,51)(H,44,52)(H,45,48)(H,46,50)/t26-,27-,28-,29-,30-,31-/m0/s1
InChIKey
CFDNUNSOUUFTQO-HPMAGDRPSA-N
Compound name
(1S,4S,7S,10S,13S,16S)-4-benzyl-7-(1H-indol-3-ylmethyl)-16-(2-methylpropyl)-13-(2-methylsulfanylethyl)-2,5,8,11,14,17,20-heptazabicyclo[8.8.4]docosane-3,6,9,12,15,18,21-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

760.3367 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.34398 279.0
[M+Na]+ 783.32592 285.8
[M-H]- 759.32942 264.1
[M+NH4]+ 778.37052 275.5
[M+K]+ 799.29986 260.6
[M+H-H2O]+ 743.33396 247.0
[M+HCOO]- 805.33490 276.3
[M+CH3COO]- 819.35055 279.1
[M+Na-2H]- 781.31137 267.1
[M]+ 760.33615 287.7
[M]- 760.33725 287.7
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

patents stripe