CID 53480449

Cholesterol glucosiduronate

Structural Information

Molecular Formula
C33H54O7
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C
InChI
InChI=1S/C33H54O7/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(13-15-32(20,4)25(22)14-16-33(23,24)5)39-31-28(36)26(34)27(35)29(40-31)30(37)38/h9,18-19,21-29,31,34-36H,6-8,10-17H2,1-5H3,(H,37,38)/t19-,21?,22+,23-,24+,25+,26+,27+,28-,29+,31-,32+,33-/m1/s1
InChIKey
IJLBJBCDNYOWPJ-BBPBCBHPSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

548
Patents

562.38696 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.39424 239.3
[M+Na]+ 585.37618 237.0
[M-H]- 561.37968 239.4
[M+NH4]+ 580.42078 247.6
[M+K]+ 601.35012 234.3
[M+H-H2O]+ 545.38422 233.8
[M+HCOO]- 607.38516 232.6
[M+CH3COO]- 621.40081 253.4
[M+Na-2H]- 583.36163 228.9
[M]+ 562.38641 232.6
[M]- 562.38751 232.6
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

patents stripe