CID 49843471

Setipiprant

Structural Information

Molecular Formula
C24H19FN2O3
SMILES
C1CN(CC2=C1N(C3=C2C=C(C=C3)F)CC(=O)O)C(=O)C4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29)
InChIKey
IHAXLPDVOWLUOS-UHFFFAOYSA-N
Compound name
2-[8-fluoro-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

129
Patents

402.13797 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.14525 196.3
[M+Na]+ 425.12719 210.6
[M+NH4]+ 420.17179 203.3
[M+K]+ 441.10113 204.4
[M-H]- 401.13069 198.8
[M+Na-2H]- 423.11264 200.7
[M]+ 402.13742 199.0
[M]- 402.13852 199.0
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