CID 10327792

Men-10627

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

44
References

0
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

No patent data available for this compound.