PubChemLite - Schembl11988976 (C27H32ClN3O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CC=C2)O)S(=O)(=O)C3=CC=C(C=C3)Cl

InChI

InChI=1S/C27H32ClN3O5S/c1-20(2)17-31(37(34,35)24-12-10-23(28)11-13-24)18-26(32)25(15-21-7-4-3-5-8-21)30-27(33)36-19-22-9-6-14-29-16-22/h3-14,16,20,25-26,32H,15,17-19H2,1-2H3,(H,30,33)/t25-,26+/m0/s1

InChIKey

XFHQWTAAHNIWRA-IZZNHLLZSA-N

Compound name

pyridin-3-ylmethyl N-[(2S,3R)-4-[(4-chlorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-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]+	546.18238	224.2
[M+Na]+	568.16432	224.7
[M-H]-	544.16782	231.0
[M+NH4]+	563.20892	227.0
[M+K]+	584.13826	220.5
[M+H-H2O]+	528.17236	214.1
[M+HCOO]-	590.17330	231.8
[M+CH3COO]-	604.18895	248.4
[M+Na-2H]-	566.14977	223.6
[M]+	545.17455	230.6
[M]-	545.17565	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.18238

224.2

[M+Na]+

568.16432

224.7

[M-H]-

544.16782

231.0

[M+NH4]+

563.20892

227.0

[M+K]+

584.13826

220.5

[M+H-H2O]+

528.17236

214.1

[M+HCOO]-

590.17330

231.8

[M+CH3COO]-

604.18895

248.4

[M+Na-2H]-

566.14977

223.6

[M]+

545.17455

230.6

[M]-

545.17565

230.6

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

Schembl11988976

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe