PubChemLite - Schembl6726938 (C33H39N3O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C33H39N3O6S/c1-20-9-6-7-10-23(20)18-34-31(40)29-33(3,4)43-19-36(29)32(41)28(38)26(17-22-13-15-24(42-5)16-14-22)35-30(39)25-11-8-12-27(37)21(25)2/h6-16,26,28-29,37-38H,17-19H2,1-5H3,(H,34,40)(H,35,39)/t26-,28-,29+/m0/s1

InChIKey

RWICUBYLYPEABE-PIZZNKLWSA-N

Compound name

(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-(4-methoxyphenyl)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]+	606.26328	243.0
[M+Na]+	628.24522	242.6
[M-H]-	604.24872	250.6
[M+NH4]+	623.28982	245.3
[M+K]+	644.21916	239.5
[M+H-H2O]+	588.25326	233.9
[M+HCOO]-	650.25420	250.7
[M+CH3COO]-	664.26985	262.3
[M+Na-2H]-	626.23067	235.3
[M]+	605.25545	245.5
[M]-	605.25655	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.26328

243.0

[M+Na]+

628.24522

242.6

[M-H]-

604.24872

250.6

[M+NH4]+

623.28982

245.3

[M+K]+

644.21916

239.5

[M+H-H2O]+

588.25326

233.9

[M+HCOO]-

650.25420

250.7

[M+CH3COO]-

664.26985

262.3

[M+Na-2H]-

626.23067

235.3

[M]+

605.25545

245.5

[M]-

605.25655

245.5

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

Schembl6726938

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe