CID 126456483

(24s)-hydroxycholesterol 3,24-disulfate

Structural Information

Molecular Formula
C27H46O8S2
SMILES
C[C@H](CC[C@@H](C(C)C)OS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C
InChI
InChI=1S/C27H46O8S2/c1-17(2)25(35-37(31,32)33)11-6-18(3)22-9-10-23-21-8-7-19-16-20(34-36(28,29)30)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25H,6,8-16H2,1-5H3,(H,28,29,30)(H,31,32,33)/t18-,20+,21+,22-,23+,24+,25+,26+,27-/m1/s1
InChIKey
ASFDNKQCXMJFKH-XWXSNNQWSA-N
Compound name
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R,5S)-6-methyl-5-sulfooxyheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.2634 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.27068 223.8
[M+Na]+ 585.25262 221.9
[M-H]- 561.25612 220.9
[M+NH4]+ 580.29722 234.6
[M+K]+ 601.22656 220.6
[M+H-H2O]+ 545.26066 222.5
[M+HCOO]- 607.26160 214.8
[M+CH3COO]- 621.27725 244.4
[M+Na-2H]- 583.23807 226.9
[M]+ 562.26285 226.9
[M]- 562.26395 226.9
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.