Chembl3526822 (C19H26N4O7S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCNC(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI

InChI=1S/C19H26N4O7S/c20-13(18(28)29)6-7-15(24)23-14(17(27)22-10-16(25)26)11-31-19(30)21-9-8-12-4-2-1-3-5-12/h1-5,13-14H,6-11,20H2,(H,21,30)(H,22,27)(H,23,24)(H,25,26)(H,28,29)/t13-,14-/m0/s1

InChIKey

QHWHFUJECZNPGN-KBPBESRZSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(2-phenylethylcarbamoylsulfanyl)propan-2-yl]amino]-5-oxopentanoic 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]+	455.159496	204.5
[M+Na]+	477.141438	201.0
[M-H]-	453.144944	202.3
[M+NH4]+	472.186043	208.8
[M+K]+	493.115378	199.8
[M+H-H2O]+	437.149480	194.9
[M+HCOO]-	499.150421	215.7
[M+CH3COO]-	513.166071	235.6
[M+Na-2H]-	475.126886	198.8
[M]+	454.15167142	203.7
[M]-	454.15276858	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.159496

204.5

[M+Na]+

477.141438

201.0

[M-H]-

453.144944

202.3

[M+NH4]+

472.186043

208.8

[M+K]+

493.115378

199.8

[M+H-H2O]+

437.149480

194.9

[M+HCOO]-

499.150421

215.7

[M+CH3COO]-

513.166071

235.6

[M+Na-2H]-

475.126886

198.8

[M]+

454.15167142

203.7

[M]-

454.15276858

203.7

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

Chembl3526822

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe