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
3
Annotation Hits

101
References

791
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 189.9
[M+Na]+ 400.15530 195.3
[M+NH4]+ 395.19990 195.7
[M+K]+ 416.12924 191.7
[M-H]- 376.15880 189.6
[M+Na-2H]- 398.14075 189.8
[M]+ 377.16553 190.5
[M]- 377.16663 190.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe