PubChemLite - Domitroban (C20H27NO4S)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2C[C@@H]1[C@@H]([C@H]2NS(=O)(=O)C3=CC=CC=C3)C/C=C\CCCC(=O)O

InChI

InChI=1S/C20H27NO4S/c22-19(23)11-7-2-1-6-10-18-15-12-13-16(14-15)20(18)21-26(24,25)17-8-4-3-5-9-17/h1,3-6,8-9,15-16,18,20-21H,2,7,10-14H2,(H,22,23)/b6-1-/t15-,16+,18+,20+/m1/s1

InChIKey

PWTCIBWRMQFJBC-ZEMKZVSASA-N

Compound name

(Z)-7-[(1R,2S,3S,4S)-3-(benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

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]+	378.17336	192.7
[M+Na]+	400.15530	196.5
[M-H]-	376.15880	196.3
[M+NH4]+	395.19990	209.1
[M+K]+	416.12924	191.4
[M+H-H2O]+	360.16334	187.7
[M+HCOO]-	422.16428	205.3
[M+CH3COO]-	436.17993	214.0
[M+Na-2H]-	398.14075	191.0
[M]+	377.16553	194.8
[M]-	377.16663	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.17336

192.7

[M+Na]+

400.15530

196.5

[M-H]-

376.15880

196.3

[M+NH4]+

395.19990

209.1

[M+K]+

416.12924

191.4

[M+H-H2O]+

360.16334

187.7

[M+HCOO]-

422.16428

205.3

[M+CH3COO]-

436.17993

214.0

[M+Na-2H]-

398.14075

191.0

[M]+

377.16553

194.8

[M]-

377.16663

194.8

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

Domitroban

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe