PubChemLite - Schembl12709331 (C27H35N3O7S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)S(=O)(=O)N(CCCCC#N)C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CCOC3)O

InChI

InChI=1S/C27H35N3O7S/c1-35-22-10-12-24(13-11-22)38(33,34)30(16-7-3-6-15-28)19-26(31)25(18-21-8-4-2-5-9-21)29-27(32)37-23-14-17-36-20-23/h2,4-5,8-13,23,25-26,31H,3,6-7,14,16-20H2,1H3,(H,29,32)/t23-,25-,26+/m0/s1

InChIKey

FYHSSXFQHKUHIJ-AYRHNUGRSA-N

Compound name

[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[4-cyanobutyl-(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]+	546.22682	237.7
[M+Na]+	568.20876	238.7
[M-H]-	544.21226	243.7
[M+NH4]+	563.25336	240.5
[M+K]+	584.18270	236.5
[M+H-H2O]+	528.21680	221.6
[M+HCOO]-	590.21774	246.2
[M+CH3COO]-	604.23339	253.2
[M+Na-2H]-	566.19421	234.0
[M]+	545.21899	236.7
[M]-	545.22009	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.22682

237.7

[M+Na]+

568.20876

238.7

[M-H]-

544.21226

243.7

[M+NH4]+

563.25336

240.5

[M+K]+

584.18270

236.5

[M+H-H2O]+

528.21680

221.6

[M+HCOO]-

590.21774

246.2

[M+CH3COO]-

604.23339

253.2

[M+Na-2H]-

566.19421

234.0

[M]+

545.21899

236.7

[M]-

545.22009

236.7

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

Schembl12709331

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe