PubChemLite - Bdbm9165 (C27H38N2O7S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(OC2CCCC2)S(=O)(=O)C3=CC=C(C=C3)OC)O

InChI

InChI=1S/C27H38N2O7S/c1-27(2,3)35-26(31)28-24(18-20-10-6-5-7-11-20)25(30)19-29(36-22-12-8-9-13-22)37(32,33)23-16-14-21(34-4)15-17-23/h5-7,10-11,14-17,22,24-25,30H,8-9,12-13,18-19H2,1-4H3,(H,28,31)/t24-,25+/m0/s1

InChIKey

XBQGRVOIPHJWJN-LOSJGSFVSA-N

Compound name

tert-butyl N-[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-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]+	535.24728	225.4
[M+Na]+	557.22922	223.2
[M-H]-	533.23272	232.9
[M+NH4]+	552.27382	230.8
[M+K]+	573.20316	223.0
[M+H-H2O]+	517.23726	216.7
[M+HCOO]-	579.23820	236.4
[M+CH3COO]-	593.25385	246.3
[M+Na-2H]-	555.21467	224.0
[M]+	534.23945	229.8
[M]-	534.24055	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.24728

225.4

[M+Na]+

557.22922

223.2

[M-H]-

533.23272

232.9

[M+NH4]+

552.27382

230.8

[M+K]+

573.20316

223.0

[M+H-H2O]+

517.23726

216.7

[M+HCOO]-

579.23820

236.4

[M+CH3COO]-

593.25385

246.3

[M+Na-2H]-

555.21467

224.0

[M]+

534.23945

229.8

[M]-

534.24055

229.8

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

Bdbm9165

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe