CID 171118851

24s-hydroxycholesterol 3-sulfate, 24-d-glucuronide

Structural Information

Molecular Formula
C33H54O11S
SMILES
C[C@H](CC[C@@H](C(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)OS(=O)(=O)O)C)C
InChI
InChI=1S/C33H54O11S/c1-17(2)25(42-31-28(36)26(34)27(35)29(43-31)30(37)38)11-6-18(3)22-9-10-23-21-8-7-19-16-20(44-45(39,40)41)12-14-32(19,4)24(21)13-15-33(22,23)5/h7,17-18,20-29,31,34-36H,6,8-16H2,1-5H3,(H,37,38)(H,39,40,41)/t18-,20+,21+,22-,23+,24+,25+,26+,27+,28-,29+,31-,32+,33-/m1/s1
InChIKey
RMEKFAACNREZBO-VECYOLTKSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[(3S,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-sulfooxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.3387 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.34598 241.4
[M+Na]+ 681.32792 236.2
[M-H]- 657.33142 238.5
[M+NH4]+ 676.37252 244.7
[M+K]+ 697.30186 238.3
[M+H-H2O]+ 641.33596 239.8
[M+HCOO]- 703.33690 227.6
[M+CH3COO]- 717.35255 265.3
[M+Na-2H]- 679.31337 261.3
[M]+ 658.33815 240.7
[M]- 658.33925 240.7
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.