PubChemLite - Chembl404154 (C31H35ClN4O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=C(C(=CC=C4)N)Cl)O)(C)C

InChI

InChI=1S/C31H35ClN4O4S/c1-19-10-7-8-13-21(19)17-34-29(39)27-31(2,3)41-18-36(27)30(40)26(37)24(16-20-11-5-4-6-12-20)35-28(38)22-14-9-15-23(33)25(22)32/h4-15,24,26-27,37H,16-18,33H2,1-3H3,(H,34,39)(H,35,38)/t24-,26-,27+/m0/s1

InChIKey

XCMSKSMSGDIXRD-DOEKTCAHSA-N

Compound name

(4R)-3-[(2S,3S)-3-[(3-amino-2-chlorobenzoyl)amino]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide

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]+	595.21398	238.6
[M+Na]+	617.19592	239.6
[M-H]-	593.19942	247.3
[M+NH4]+	612.24052	242.7
[M+K]+	633.16986	234.2
[M+H-H2O]+	577.20396	230.4
[M+HCOO]-	639.20490	244.6
[M+CH3COO]-	653.22055	260.9
[M+Na-2H]-	615.18137	231.9
[M]+	594.20615	240.3
[M]-	594.20725	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

595.21398

238.6

[M+Na]+

617.19592

239.6

[M-H]-

593.19942

247.3

[M+NH4]+

612.24052

242.7

[M+K]+

633.16986

234.2

[M+H-H2O]+

577.20396

230.4

[M+HCOO]-

639.20490

244.6

[M+CH3COO]-

653.22055

260.9

[M+Na-2H]-

615.18137

231.9

[M]+

594.20615

240.3

[M]-

594.20725

240.3

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

Chembl404154

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe