PubChemLite - Nelivaptan (C30H32ClN3O8S)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)[C@@H]1C[C@H](CN1[C@]2(C3=C(C=CC(=C3)Cl)N(C2=O)S(=O)(=O)C4=C(C=C(C=C4)OC)OC)C5=CC=CC=C5OC)O

InChI

InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1

InChIKey

NJXZWIIMWNEOGJ-WEWKHQNJSA-N

Compound name

(2S,4R)-1-[(3R)-5-chloro-1-(2,4-dimethoxyphenyl)sulfonyl-3-(2-methoxyphenyl)-2-oxoindol-3-yl]-4-hydroxy-N,N-dimethylpyrrolidine-2-carboxamide

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]+	630.16713	240.6
[M+Na]+	652.14907	250.8
[M+NH4]+	647.19367	244.9
[M+K]+	668.12301	247.0
[M-H]-	628.15257	244.2
[M+Na-2H]-	650.13452	246.3
[M]+	629.15930	243.7
[M]-	629.16040	243.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.16713

240.6

[M+Na]+

652.14907

250.8

[M+NH4]+

647.19367

244.9

[M+K]+

668.12301

247.0

[M-H]-

628.15257

244.2

[M+Na-2H]-

650.13452

246.3

[M]+

629.15930

243.7

[M]-

629.16040

243.7

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

Nelivaptan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe