177027-05-3 (C18H27N3O4S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)NC[C@@H]2CCCN3[C@@H]2CCCC3

InChI

InChI=1S/C18H27N3O4S/c1-25-17-8-7-14(26(19,23)24)11-15(17)18(22)20-12-13-5-4-10-21-9-3-2-6-16(13)21/h7-8,11,13,16H,2-6,9-10,12H2,1H3,(H,20,22)(H2,19,23,24)/t13-,16+/m0/s1

InChIKey

ZFVTYFXGIGVRGN-XJKSGUPXSA-N

Compound name

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-methoxy-5-sulfamoylbenzamide

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]+	382.179516	185.6
[M+Na]+	404.161458	187.9
[M-H]-	380.164964	189.1
[M+NH4]+	399.206063	196.0
[M+K]+	420.135398	184.0
[M+H-H2O]+	364.169500	177.3
[M+HCOO]-	426.170441	194.9
[M+CH3COO]-	440.186091	220.0
[M+Na-2H]-	402.146906	186.8
[M]+	381.17169142	182.0
[M]-	381.17278858	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.179516

185.6

[M+Na]+

404.161458

187.9

[M-H]-

380.164964

189.1

[M+NH4]+

399.206063

196.0

[M+K]+

420.135398

184.0

[M+H-H2O]+

364.169500

177.3

[M+HCOO]-

426.170441

194.9

[M+CH3COO]-

440.186091

220.0

[M+Na-2H]-

402.146906

186.8

[M]+

381.17169142

182.0

[M]-

381.17278858

182.0

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

177027-05-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe