Chembl3527502 (C25H30N4O7S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C

InChI

InChI=1S/C25H30N4O7S/c1-14-6-5-9-18(15(14)2)28-19-8-4-3-7-16(19)25(36)37-13-20(23(33)27-12-22(31)32)29-21(30)11-10-17(26)24(34)35/h3-9,17,20,28H,10-13,26H2,1-2H3,(H,27,33)(H,29,30)(H,31,32)(H,34,35)/t17-,20-/m0/s1

InChIKey

FOQVDZVTHVVTGS-PXNSSMCTSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-(2,3-dimethylanilino)benzoyl]sulfanyl-1-oxopropan-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]+	531.190806	224.3
[M+Na]+	553.172748	221.5
[M-H]-	529.176254	225.6
[M+NH4]+	548.217353	225.8
[M+K]+	569.146688	219.8
[M+H-H2O]+	513.180790	214.2
[M+HCOO]-	575.181731	234.9
[M+CH3COO]-	589.197381	254.1
[M+Na-2H]-	551.158196	217.2
[M]+	530.18298142	224.6
[M]-	530.18407858	224.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.190806

224.3

[M+Na]+

553.172748

221.5

[M-H]-

529.176254

225.6

[M+NH4]+

548.217353

225.8

[M+K]+

569.146688

219.8

[M+H-H2O]+

513.180790

214.2

[M+HCOO]-

575.181731

234.9

[M+CH3COO]-

589.197381

254.1

[M+Na-2H]-

551.158196

217.2

[M]+

530.18298142

224.6

[M]-

530.18407858

224.6

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

Chembl3527502

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe