PubChemLite - Schembl12709170 (C28H37N3O7S)

Structural Information

Molecular Formula

SMILES

CC(CCC#N)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C28H37N3O7S/c1-21(7-6-15-29)18-31(39(34,35)25-12-10-23(36-2)11-13-25)19-27(32)26(17-22-8-4-3-5-9-22)30-28(33)38-24-14-16-37-20-24/h3-5,8-13,21,24,26-27,32H,6-7,14,16-20H2,1-2H3,(H,30,33)/t21?,24-,26-,27+/m0/s1

InChIKey

BCGMVEDJJXGCPQ-VRSREWOZSA-N

Compound name

[(3S)-oxolan-3-yl] N-[(2S,3R)-4-[(4-cyano-2-methylbutyl)-(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]+	560.24248	242.2
[M+Na]+	582.22442	242.5
[M-H]-	558.22792	248.0
[M+NH4]+	577.26902	244.4
[M+K]+	598.19836	240.8
[M+H-H2O]+	542.23246	226.2
[M+HCOO]-	604.23340	249.5
[M+CH3COO]-	618.24905	256.5
[M+Na-2H]-	580.20987	237.2
[M]+	559.23465	241.0
[M]-	559.23575	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.24248

242.2

[M+Na]+

582.22442

242.5

[M-H]-

558.22792

248.0

[M+NH4]+

577.26902

244.4

[M+K]+

598.19836

240.8

[M+H-H2O]+

542.23246

226.2

[M+HCOO]-

604.23340

249.5

[M+CH3COO]-

618.24905

256.5

[M+Na-2H]-

580.20987

237.2

[M]+

559.23465

241.0

[M]-

559.23575

241.0

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

Schembl12709170

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe