PubChemLite - Schembl11988846 (C25H31N3O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CS2)O)S(=O)(=O)C3=CC=C(C=C3)O

InChI

InChI=1S/C25H31N3O6S2/c1-18(2)14-28(36(32,33)22-10-8-20(29)9-11-22)15-24(30)23(12-19-6-4-3-5-7-19)27-25(31)34-16-21-13-26-17-35-21/h3-11,13,17-18,23-24,29-30H,12,14-16H2,1-2H3,(H,27,31)/t23-,24+/m0/s1

InChIKey

BAQITVAVJHPPMM-BJKOFHAPSA-N

Compound name

1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

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]+	534.17268	222.4
[M+Na]+	556.15462	222.0
[M-H]-	532.15812	227.6
[M+NH4]+	551.19922	226.2
[M+K]+	572.12856	218.5
[M+H-H2O]+	516.16266	213.6
[M+HCOO]-	578.16360	229.2
[M+CH3COO]-	592.17925	242.5
[M+Na-2H]-	554.14007	220.6
[M]+	533.16485	226.9
[M]-	533.16595	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.17268

222.4

[M+Na]+

556.15462

222.0

[M-H]-

532.15812

227.6

[M+NH4]+

551.19922

226.2

[M+K]+

572.12856

218.5

[M+H-H2O]+

516.16266

213.6

[M+HCOO]-

578.16360

229.2

[M+CH3COO]-

592.17925

242.5

[M+Na-2H]-

554.14007

220.6

[M]+

533.16485

226.9

[M]-

533.16595

226.9

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

Schembl11988846

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe