PubChemLite - Schembl11988825 (C27H33N3O6S)

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)O

InChI

InChI=1S/C27H33N3O6S/c1-20(2)17-30(37(34,35)24-12-10-23(31)11-13-24)18-26(32)25(15-21-7-4-3-5-8-21)29-27(33)36-19-22-9-6-14-28-16-22/h3-14,16,20,25-26,31-32H,15,17-19H2,1-2H3,(H,29,33)/t25-,26+/m0/s1

InChIKey

QQBBMAVPBYPEAV-IZZNHLLZSA-N

Compound name

pyridin-3-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]+	528.21628	222.2
[M+Na]+	550.19822	221.0
[M-H]-	526.20172	227.3
[M+NH4]+	545.24282	223.7
[M+K]+	566.17216	218.3
[M+H-H2O]+	510.20626	211.3
[M+HCOO]-	572.20720	232.6
[M+CH3COO]-	586.22285	245.3
[M+Na-2H]-	548.18367	221.7
[M]+	527.20845	225.3
[M]-	527.20955	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.21628

222.2

[M+Na]+

550.19822

221.0

[M-H]-

526.20172

227.3

[M+NH4]+

545.24282

223.7

[M+K]+

566.17216

218.3

[M+H-H2O]+

510.20626

211.3

[M+HCOO]-

572.20720

232.6

[M+CH3COO]-

586.22285

245.3

[M+Na-2H]-

548.18367

221.7

[M]+

527.20845

225.3

[M]-

527.20955

225.3

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

Schembl11988825

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe