PubChemLite - Chembl336684 (C29H36N2O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H36N2O6S/c1-22(2)19-31(38(34,35)26-16-14-25(36-3)15-17-26)20-28(32)27(18-23-10-6-4-7-11-23)30-29(33)37-21-24-12-8-5-9-13-24/h4-17,22,27-28,32H,18-21H2,1-3H3,(H,30,33)/t27-,28+/m0/s1

InChIKey

ODNJAESPMSUTAB-WUFINQPMSA-N

Compound name

benzyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)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]+	541.23671	229.3
[M+Na]+	563.21865	227.7
[M-H]-	539.22215	236.5
[M+NH4]+	558.26325	232.3
[M+K]+	579.19259	225.6
[M+H-H2O]+	523.22669	218.2
[M+HCOO]-	585.22763	241.7
[M+CH3COO]-	599.24328	250.4
[M+Na-2H]-	561.20410	227.6
[M]+	540.22888	234.4
[M]-	540.22998	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.23671

229.3

[M+Na]+

563.21865

227.7

[M-H]-

539.22215

236.5

[M+NH4]+

558.26325

232.3

[M+K]+

579.19259

225.6

[M+H-H2O]+

523.22669

218.2

[M+HCOO]-

585.22763

241.7

[M+CH3COO]-

599.24328

250.4

[M+Na-2H]-

561.20410

227.6

[M]+

540.22888

234.4

[M]-

540.22998

234.4

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

Chembl336684

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe