CID 11464980

Cgs 35601

Structural Information

Molecular Formula
C23H31N3O4S
SMILES
CC(C)C[C@@H](C(=O)NC1(CCCC1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)S
InChI
InChI=1S/C23H31N3O4S/c1-14(2)11-19(31)20(27)26-23(9-5-6-10-23)22(30)25-18(21(28)29)12-15-13-24-17-8-4-3-7-16(15)17/h3-4,7-8,13-14,18-19,24,31H,5-6,9-12H2,1-2H3,(H,25,30)(H,26,27)(H,28,29)/t18-,19-/m0/s1
InChIKey
YFAHICISBQLBQH-OALUTQOASA-N
Compound name
(2S)-3-(1H-indol-3-yl)-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

483
Patents

445.20352 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.21080 203.0
[M+Na]+ 468.19274 205.7
[M+NH4]+ 463.23734 207.8
[M+K]+ 484.16668 203.8
[M-H]- 444.19624 202.4
[M+Na-2H]- 466.17819 204.9
[M]+ 445.20297 203.0
[M]- 445.20407 203.0
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