3'(s)-hydroxy-pravastatin-tetranor-glucuronide (C25H38O12)

Structural Information

Molecular Formula

SMILES

C[C@H]1C=CC2=C[C@H](C[C@@H]([C@@H]2[C@H]1CCC(O)O)OC(=O)[C@@H](C)C(C)O)OC3C(C(C(C(O3)C(=O)O)O)O)O

InChI

InChI=1S/C25H38O12/c1-10-4-5-13-8-14(35-25-21(31)19(29)20(30)22(37-25)23(32)33)9-16(36-24(34)11(2)12(3)26)18(13)15(10)6-7-17(27)28/h4-5,8,10-12,14-22,25-31H,6-7,9H2,1-3H3,(H,32,33)/t10-,11-,12?,14+,15-,16-,18-,19?,20?,21?,22?,25?/m0/s1

InChIKey

JEHQZKNMPKJDSX-JUYGPVLDSA-N

Compound name

6-[[(2S,4S,4aR,5S,6S)-5-(3,3-dihydroxypropyl)-4-[(2S)-3-hydroxy-2-methylbutanoyl]oxy-6-methyl-2,3,4,4a,5,6-hexahydronaphthalen-2-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	531.243576	217.9
[M+Na]+	553.225518	215.6
[M-H]-	529.229024	214.7
[M+NH4]+	548.270123	217.7
[M+K]+	569.199458	218.2
[M+H-H2O]+	513.233560	211.2
[M+HCOO]-	575.234501	215.2
[M+CH3COO]-	589.250151	242.5
[M+Na-2H]-	551.210966	207.5
[M]+	530.23575142	215.9
[M]-	530.23684858	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.243576

217.9

[M+Na]+

553.225518

215.6

[M-H]-

529.229024

214.7

[M+NH4]+

548.270123

217.7

[M+K]+

569.199458

218.2

[M+H-H2O]+

513.233560

211.2

[M+HCOO]-

575.234501

215.2

[M+CH3COO]-

589.250151

242.5

[M+Na-2H]-

551.210966

207.5

[M]+

530.23575142

215.9

[M]-

530.23684858

215.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3'(s)-hydroxy-pravastatin-tetranor-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe