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
3
Annotation Hits

4
References

1941
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 235.1
[M+Na]+ 563.23165 238.1
[M-H]- 539.23515 246.9
[M+NH4]+ 558.27625 237.0
[M+K]+ 579.20559 232.2
[M+H-H2O]+ 523.23969 221.9
[M+HCOO]- 585.24063 248.0
[M+CH3COO]- 599.25628 240.2
[M+Na-2H]- 561.21710 227.4
[M]+ 540.24188 232.4
[M]- 540.24298 232.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.