PubChemLite - Chembl344233 (C28H33ClN2O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C2=CC=CC=C2Cl)O)S(=O)(=O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C28H33ClN2O5S/c1-20(2)18-31(37(34,35)23-15-13-22(36-3)14-16-23)19-27(32)26(17-21-9-5-4-6-10-21)30-28(33)24-11-7-8-12-25(24)29/h4-16,20,26-27,32H,17-19H2,1-3H3,(H,30,33)/t26-,27+/m0/s1

InChIKey

DWQFEFYOTLWHML-RRPNLBNLSA-N

Compound name

2-chloro-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]benzamide

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]+	545.18718	226.2
[M+Na]+	567.16912	227.1
[M-H]-	543.17262	234.4
[M+NH4]+	562.21372	230.6
[M+K]+	583.14306	223.0
[M+H-H2O]+	527.17716	216.9
[M+HCOO]-	589.17810	234.7
[M+CH3COO]-	603.19375	250.6
[M+Na-2H]-	565.15457	224.0
[M]+	544.17935	233.1
[M]-	544.18045	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.18718

226.2

[M+Na]+

567.16912

227.1

[M-H]-

543.17262

234.4

[M+NH4]+

562.21372

230.6

[M+K]+

583.14306

223.0

[M+H-H2O]+

527.17716

216.9

[M+HCOO]-

589.17810

234.7

[M+CH3COO]-

603.19375

250.6

[M+Na-2H]-

565.15457

224.0

[M]+

544.17935

233.1

[M]-

544.18045

233.1

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

Chembl344233

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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