CID 169502064

Pravastatin-glucuronide

Structural Information

Molecular Formula
C29H44O13
SMILES
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O
InChI
InChI=1S/C29H44O13/c1-4-13(2)28(39)41-20-12-18(40-29-25(36)23(34)24(35)26(42-29)27(37)38)9-15-6-5-14(3)19(22(15)20)8-7-16(30)10-17(31)11-21(32)33/h5-6,9,13-14,16-20,22-26,29-31,34-36H,4,7-8,10-12H2,1-3H3,(H,32,33)(H,37,38)/t13-,14-,16+,17+,18+,19-,20-,22-,23?,24?,25?,26?,29?/m0/s1
InChIKey
POHVFMBEZFKPKK-GAWNDATNSA-N
Compound name
6-[[(2S,4S,4aR,5S,6S)-5-[(3R,5R)-6-carboxy-3,5-dihydroxyhexyl]-6-methyl-4-[(2S)-2-methylbutanoyl]oxy-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

600.2782 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.285476 233.7
[M+Na]+ 623.267418 234.5
[M-H]- 599.270924 231.6
[M+NH4]+ 618.312023 234.4
[M+K]+ 639.241358 228.1
[M+H-H2O]+ 583.275460 219.5
[M+HCOO]- 645.276401 236.4
[M+CH3COO]- 659.292051 256.8
[M+Na-2H]- 621.252866 258.4
[M]+ 600.27765142 245.7
[M]- 600.27874858 245.7
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

No patent data available for this compound.