PubChemLite - Satavaptan (C33H45N3O8S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC2=C(C=C1)N(C(=O)C23CCC(CC3)OCCN4CCOCC4)S(=O)(=O)C5=C(C=C(C=C5)C(=O)NC(C)(C)C)OC

InChI

InChI=1S/C33H45N3O8S/c1-6-43-25-8-9-27-26(22-25)33(13-11-24(12-14-33)44-20-17-35-15-18-42-19-16-35)31(38)36(27)45(39,40)29-10-7-23(21-28(29)41-5)30(37)34-32(2,3)4/h7-10,21-22,24H,6,11-20H2,1-5H3,(H,34,37)

InChIKey

QKXJWFOKVQWEDZ-UHFFFAOYSA-N

Compound name

N-tert-butyl-4-[5'-ethoxy-4-(2-morpholin-4-ylethoxy)-2'-oxospiro[cyclohexane-1,3'-indole]-1'-yl]sulfonyl-3-methoxybenzamide

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]+	644.29998	249.3
[M+Na]+	666.28192	249.3
[M-H]-	642.28542	257.0
[M+NH4]+	661.32652	250.2
[M+K]+	682.25586	248.5
[M+H-H2O]+	626.28996	240.0
[M+HCOO]-	688.29090	250.9
[M+CH3COO]-	702.30655	266.4
[M+Na-2H]-	664.26737	249.1
[M]+	643.29215	252.9
[M]-	643.29325	252.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

644.29998

249.3

[M+Na]+

666.28192

249.3

[M-H]-

642.28542

257.0

[M+NH4]+

661.32652

250.2

[M+K]+

682.25586

248.5

[M+H-H2O]+

626.28996

240.0

[M+HCOO]-

688.29090

250.9

[M+CH3COO]-

702.30655

266.4

[M+Na-2H]-

664.26737

249.1

[M]+

643.29215

252.9

[M]-

643.29325

252.9

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

Satavaptan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe