PubChemLite - Cgs 35601 (C23H31N3O4S)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	446.21080	207.8
[M+Na]+	468.19274	208.2
[M-H]-	444.19624	210.4
[M+NH4]+	463.23734	219.7
[M+K]+	484.16668	205.3
[M+H-H2O]+	428.20078	201.9
[M+HCOO]-	490.20172	217.0
[M+CH3COO]-	504.21737	228.9
[M+Na-2H]-	466.17819	202.5
[M]+	445.20297	208.0
[M]-	445.20407	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

446.21080

207.8

[M+Na]+

468.19274

208.2

[M-H]-

444.19624

210.4

[M+NH4]+

463.23734

219.7

[M+K]+

484.16668

205.3

[M+H-H2O]+

428.20078

201.9

[M+HCOO]-

490.20172

217.0

[M+CH3COO]-

504.21737

228.9

[M+Na-2H]-

466.17819

202.5

[M]+

445.20297

208.0

[M]-

445.20407

208.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Cgs 35601

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe