PubChemLite - Schembl11988823 (C27H33N3O5S)

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=CC=C3

InChI

InChI=1S/C27H33N3O5S/c1-21(2)18-30(36(33,34)24-13-7-4-8-14-24)19-26(31)25(16-22-10-5-3-6-11-22)29-27(32)35-20-23-12-9-15-28-17-23/h3-15,17,21,25-26,31H,16,18-20H2,1-2H3,(H,29,32)/t25-,26+/m0/s1

InChIKey

BKNLGUMFQBAQOX-IZZNHLLZSA-N

Compound name

pyridin-3-ylmethyl N-[(2S,3R)-4-[benzenesulfonyl(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]+	512.22136	220.4
[M+Na]+	534.20330	219.3
[M-H]-	510.20680	226.6
[M+NH4]+	529.24790	223.2
[M+K]+	550.17724	216.3
[M+H-H2O]+	494.21134	209.2
[M+HCOO]-	556.21228	232.2
[M+CH3COO]-	570.22793	243.9
[M+Na-2H]-	532.18875	220.5
[M]+	511.21353	223.6
[M]-	511.21463	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.22136

220.4

[M+Na]+

534.20330

219.3

[M-H]-

510.20680

226.6

[M+NH4]+

529.24790

223.2

[M+K]+

550.17724

216.3

[M+H-H2O]+

494.21134

209.2

[M+HCOO]-

556.21228

232.2

[M+CH3COO]-

570.22793

243.9

[M+Na-2H]-

532.18875

220.5

[M]+

511.21353

223.6

[M]-

511.21463

223.6

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

Schembl11988823

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe