PubChemLite - Chembl2052018 (C19H40N4O4S)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)[C@@H](CN[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCO)C(=O)O)NC[C@H](CS)N

InChI

InChI=1S/C19H40N4O4S/c1-5-12(3)16(21-9-14(20)11-28)10-22-17(13(4)6-2)18(25)23-15(7-8-24)19(26)27/h12-17,21-22,24,28H,5-11,20H2,1-4H3,(H,23,25)(H,26,27)/t12-,13-,14+,15-,16+,17-/m0/s1

InChIKey

LMTIEVNRUFAFPM-NYXISSTPSA-N

Compound name

(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic 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]+	421.28432	207.4
[M+Na]+	443.26626	202.4
[M-H]-	419.26976	201.5
[M+NH4]+	438.31086	219.5
[M+K]+	459.24020	201.8
[M+H-H2O]+	403.27430	198.6
[M+HCOO]-	465.27524	203.1
[M+CH3COO]-	479.29089	237.6
[M+Na-2H]-	441.25171	196.3
[M]+	420.27649	206.2
[M]-	420.27759	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.28432

207.4

[M+Na]+

443.26626

202.4

[M-H]-

419.26976

201.5

[M+NH4]+

438.31086

219.5

[M+K]+

459.24020

201.8

[M+H-H2O]+

403.27430

198.6

[M+HCOO]-

465.27524

203.1

[M+CH3COO]-

479.29089

237.6

[M+Na-2H]-

441.25171

196.3

[M]+

420.27649

206.2

[M]-

420.27759

206.2

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

Chembl2052018

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe