CID 6483036

Atorvastatin lactone

Structural Information

Molecular Formula
C33H33FN2O4
SMILES
CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@H](CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5
InChI
InChI=1S/C33H33FN2O4/c1-21(2)31-30(33(39)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-/m1/s1
InChIKey
OUCSEDFVYPBLLF-KAYWLYCHSA-N
Compound name
5-(4-fluorophenyl)-1-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

1573
Patents

540.24243 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.24971 239.6
[M+Na]+ 563.23165 252.5
[M+NH4]+ 558.27625 244.1
[M+K]+ 579.20559 246.2
[M-H]- 539.23515 248.1
[M+Na-2H]- 561.21710 246.4
[M]+ 540.24188 243.7
[M]- 540.24298 243.7
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