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]+ 417.33632 201.1
[M+Na]+ 439.31826 206.4
[M-H]- 415.32176 206.3
[M+NH4]+ 434.36286 214.8
[M+K]+ 455.29220 202.8
[M+H-H2O]+ 399.32630 196.4
[M+HCOO]- 461.32724 203.2
[M+CH3COO]- 475.34289 207.6
[M+Na-2H]- 437.30371 198.1
[M]+ 416.32849 200.0
[M]- 416.32959 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.