CID 5312138

Domitroban

Structural Information

Molecular Formula
C20H27NO4S
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

compound 2d structure
4
Annotation Hits

101
References

924
Patents

377.16608 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.