CID 3364535

Para-hydroxyatorvastatin

Structural Information

Molecular Formula
C33H35FN2O6
SMILES
CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=C(C=C4)O
InChI
InChI=1S/C33H35FN2O6/c1-20(2)31-30(33(42)35-24-12-14-25(37)15-13-24)29(21-6-4-3-5-7-21)32(22-8-10-23(34)11-9-22)36(31)17-16-26(38)18-27(39)19-28(40)41/h3-15,20,26-27,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41)
InChIKey
SOZOATLLFFVAPM-UHFFFAOYSA-N
Compound name
7-[2-(4-fluorophenyl)-4-[(4-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

123
Patents

574.2479 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.25518 237.4
[M+Na]+ 597.23712 237.7
[M-H]- 573.24062 242.2
[M+NH4]+ 592.28172 237.2
[M+K]+ 613.21106 233.0
[M+H-H2O]+ 557.24516 226.0
[M+HCOO]- 619.24610 247.4
[M+CH3COO]- 633.26175 253.9
[M+Na-2H]- 595.22257 227.5
[M]+ 574.24735 236.4
[M]- 574.24845 236.4
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.