PubChemLite - Schembl6580003 (C25H31N3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H31N3O5S/c1-25(2,3)27-23(32)20-14-34-15-28(20)24(33)21(30)19(13-16-7-5-4-6-8-16)26-22(31)17-9-11-18(29)12-10-17/h4-12,19-21,29-30H,13-15H2,1-3H3,(H,26,31)(H,27,32)/t19-,20-,21-/m0/s1

InChIKey

YPZGJEOWYJKVGX-ACRUOGEOSA-N

Compound name

(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[(4-hydroxybenzoyl)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]+	486.20574	214.4
[M+Na]+	508.18768	213.2
[M-H]-	484.19118	218.8
[M+NH4]+	503.23228	219.6
[M+K]+	524.16162	210.2
[M+H-H2O]+	468.19572	206.1
[M+HCOO]-	530.19666	222.1
[M+CH3COO]-	544.21231	235.8
[M+Na-2H]-	506.17313	209.4
[M]+	485.19791	212.7
[M]-	485.19901	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.20574

214.4

[M+Na]+

508.18768

213.2

[M-H]-

484.19118

218.8

[M+NH4]+

503.23228

219.6

[M+K]+

524.16162

210.2

[M+H-H2O]+

468.19572

206.1

[M+HCOO]-

530.19666

222.1

[M+CH3COO]-

544.21231

235.8

[M+Na-2H]-

506.17313

209.4

[M]+

485.19791

212.7

[M]-

485.19901

212.7

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

Schembl6580003

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe