CID 123879

Ramatroban

Structural Information

Molecular Formula
C21H21FN2O4S
SMILES
C1CC2=C(C[C@@H]1NS(=O)(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4N2CCC(=O)O
InChI
InChI=1S/C21H21FN2O4S/c22-14-5-8-16(9-6-14)29(27,28)23-15-7-10-20-18(13-15)17-3-1-2-4-19(17)24(20)12-11-21(25)26/h1-6,8-9,15,23H,7,10-13H2,(H,25,26)/t15-/m1/s1
InChIKey
LDXDSHIEDAPSSA-OAHLLOKOSA-N
Compound name
3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

154
References

4825
Patents

416.1206 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.12788 194.2
[M+Na]+ 439.10982 201.8
[M-H]- 415.11332 198.7
[M+NH4]+ 434.15442 206.4
[M+K]+ 455.08376 195.7
[M+H-H2O]+ 399.11786 186.1
[M+HCOO]- 461.11880 205.9
[M+CH3COO]- 475.13445 222.4
[M+Na-2H]- 437.09527 196.6
[M]+ 416.12005 196.4
[M]- 416.12115 196.4
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