PubChemLite - Schembl11988984 (C27H33N3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H33N3O5S/c1-20(2)18-30(36(33,34)24-13-11-23(35-3)12-14-24)19-26(31)25(16-21-8-5-4-6-9-21)29-27(32)22-10-7-15-28-17-22/h4-15,17,20,25-26,31H,16,18-19H2,1-3H3,(H,29,32)/t25-,26+/m0/s1

InChIKey

XEYUJIMCLMREMN-IZZNHLLZSA-N

Compound name

N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]pyridine-3-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]+	512.22136	220.5
[M+Na]+	534.20330	220.1
[M-H]-	510.20680	227.0
[M+NH4]+	529.24790	223.5
[M+K]+	550.17724	217.2
[M+H-H2O]+	494.21134	209.4
[M+HCOO]-	556.21228	232.2
[M+CH3COO]-	570.22793	245.8
[M+Na-2H]-	532.18875	219.9
[M]+	511.21353	224.2
[M]-	511.21463	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.22136

220.5

[M+Na]+

534.20330

220.1

[M-H]-

510.20680

227.0

[M+NH4]+

529.24790

223.5

[M+K]+

550.17724

217.2

[M+H-H2O]+

494.21134

209.4

[M+HCOO]-

556.21228

232.2

[M+CH3COO]-

570.22793

245.8

[M+Na-2H]-

532.18875

219.9

[M]+

511.21353

224.2

[M]-

511.21463

224.2

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

Schembl11988984

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe