CID 5282452

Pitavastatin

Structural Information

Molecular Formula
C25H24FNO4
SMILES
C1CC1C2=NC3=CC=CC=C3C(=C2/C=C/[C@H](C[C@H](CC(=O)O)O)O)C4=CC=C(C=C4)F
InChI
InChI=1S/C25H24FNO4/c26-17-9-7-15(8-10-17)24-20-3-1-2-4-22(20)27-25(16-5-6-16)21(24)12-11-18(28)13-19(29)14-23(30)31/h1-4,7-12,16,18-19,28-29H,5-6,13-14H2,(H,30,31)/b12-11+/t18-,19-/m1/s1
InChIKey
VGYFMXBACGZSIL-MCBHFWOFSA-N
Compound name
(E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

820
References

40162
Patents

421.16895 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.17623 203.6
[M+Na]+ 444.15817 216.3
[M+NH4]+ 439.20277 208.9
[M+K]+ 460.13211 211.3
[M-H]- 420.16167 212.0
[M+Na-2H]- 442.14362 210.1
[M]+ 421.16840 208.7
[M]- 421.16950 208.7
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