CID 10549853

(24s,25)-epoxy-7alpha-hydroxycholesterol

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@H](CC[C@H]1C(O1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C=C5[C@@]4(CC[C@@H](C5)O)C)O)C
InChI
InChI=1S/C27H44O3/c1-16(6-9-23-25(2,3)30-23)19-7-8-20-24-21(11-13-27(19,20)5)26(4)12-10-18(28)14-17(26)15-22(24)29/h15-16,18-24,28-29H,6-14H2,1-5H3/t16-,18+,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey
ZOABSEJBVHDTMB-HGDGZPEBSA-N
Compound name
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.32904 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.336316 201.1
[M+Na]+ 439.318258 206.4
[M-H]- 415.321764 206.3
[M+NH4]+ 434.362863 214.8
[M+K]+ 455.292198 202.8
[M+H-H2O]+ 399.326300 196.4
[M+HCOO]- 461.327241 203.2
[M+CH3COO]- 475.342891 207.6
[M+Na-2H]- 437.303706 198.1
[M]+ 416.32849142 200.0
[M]- 416.32958858 200.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.