PubChemLite - Schembl6726985 (C33H37N3O7S)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1CNC(=O)[C@@H]2C(SCN2C(=O)[C@H]([C@H](CC3=CC4=C(C=C3)OCO4)NC(=O)C5=C(C(=CC=C5)O)C)O)(C)C

InChI

InChI=1S/C33H37N3O7S/c1-19-8-5-6-9-22(19)16-34-31(40)29-33(3,4)44-17-36(29)32(41)28(38)24(14-21-12-13-26-27(15-21)43-18-42-26)35-30(39)23-10-7-11-25(37)20(23)2/h5-13,15,24,28-29,37-38H,14,16-18H2,1-4H3,(H,34,40)(H,35,39)/t24-,28-,29+/m0/s1

InChIKey

JUQQEMMHAFKYPA-RVVSJWLRSA-N

Compound name

(4R)-3-[(2S,3S)-4-(1,3-benzodioxol-5-yl)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]-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]+	620.24248	245.8
[M+Na]+	642.22442	245.9
[M-H]-	618.22792	256.1
[M+NH4]+	637.26902	247.7
[M+K]+	658.19836	245.8
[M+H-H2O]+	602.23246	239.4
[M+HCOO]-	664.23340	251.4
[M+CH3COO]-	678.24905	263.9
[M+Na-2H]-	640.20987	239.0
[M]+	619.23465	249.6
[M]-	619.23575	249.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.24248

245.8

[M+Na]+

642.22442

245.9

[M-H]-

618.22792

256.1

[M+NH4]+

637.26902

247.7

[M+K]+

658.19836

245.8

[M+H-H2O]+

602.23246

239.4

[M+HCOO]-

664.23340

251.4

[M+CH3COO]-

678.24905

263.9

[M+Na-2H]-

640.20987

239.0

[M]+

619.23465

249.6

[M]-

619.23575

249.6

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

Schembl6726985

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe