PubChemLite - Schembl12156737 (C27H34N2O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H34N2O7S/c1-20(2)16-29(37(32,33)24-11-9-23(34-3)10-12-24)17-26(30)25(15-21-7-5-4-6-8-21)28-27(31)36-19-22-13-14-35-18-22/h4-14,18,20,25-26,30H,15-17,19H2,1-3H3,(H,28,31)/t25-,26+/m0/s1

InChIKey

WUFFKYZCYOBOTF-IZZNHLLZSA-N

Compound name

furan-3-ylmethyl 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]+	531.21598	228.1
[M+Na]+	553.19792	227.4
[M-H]-	529.20142	237.1
[M+NH4]+	548.24252	232.3
[M+K]+	569.17186	227.5
[M+H-H2O]+	513.20596	218.6
[M+HCOO]-	575.20690	241.6
[M+CH3COO]-	589.22255	246.9
[M+Na-2H]-	551.18337	225.8
[M]+	530.20815	235.5
[M]-	530.20925	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.21598

228.1

[M+Na]+

553.19792

227.4

[M-H]-

529.20142

237.1

[M+NH4]+

548.24252

232.3

[M+K]+

569.17186

227.5

[M+H-H2O]+

513.20596

218.6

[M+HCOO]-

575.20690

241.6

[M+CH3COO]-

589.22255

246.9

[M+Na-2H]-

551.18337

225.8

[M]+

530.20815

235.5

[M]-

530.20925

235.5

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

Schembl12156737

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe