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]+ 601.28548 233.7
[M+Na]+ 623.26742 234.5
[M-H]- 599.27092 231.6
[M+NH4]+ 618.31202 234.4
[M+K]+ 639.24136 228.1
[M+H-H2O]+ 583.27546 219.5
[M+HCOO]- 645.27640 236.4
[M+CH3COO]- 659.29205 256.8
[M+Na-2H]- 621.25287 258.4
[M]+ 600.27765 245.7
[M]- 600.27875 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.