PubChemLite - Schembl6577674 (C26H33N3O5S)

Structural Information

Molecular Formula

SMILES

CCCCNC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=C(C(=CC=C3)O)C)O

InChI

InChI=1S/C26H33N3O5S/c1-3-4-13-27-25(33)21-15-35-16-29(21)26(34)23(31)20(14-18-9-6-5-7-10-18)28-24(32)19-11-8-12-22(30)17(19)2/h5-12,20-21,23,30-31H,3-4,13-16H2,1-2H3,(H,27,33)(H,28,32)/t20-,21-,23-/m0/s1

InChIKey

DSTILIXVYSDYCX-FUDKSRODSA-N

Compound name

(4R)-N-butyl-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-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]+	500.22136	219.5
[M+Na]+	522.20330	218.3
[M-H]-	498.20680	223.7
[M+NH4]+	517.24790	224.1
[M+K]+	538.17724	214.3
[M+H-H2O]+	482.21134	210.4
[M+HCOO]-	544.21228	228.2
[M+CH3COO]-	558.22793	240.2
[M+Na-2H]-	520.18875	211.9
[M]+	499.21353	219.0
[M]-	499.21463	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.22136

219.5

[M+Na]+

522.20330

218.3

[M-H]-

498.20680

223.7

[M+NH4]+

517.24790

224.1

[M+K]+

538.17724

214.3

[M+H-H2O]+

482.21134

210.4

[M+HCOO]-

544.21228

228.2

[M+CH3COO]-

558.22793

240.2

[M+Na-2H]-

520.18875

211.9

[M]+

499.21353

219.0

[M]-

499.21463

219.0

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

Schembl6577674

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe