CID 25208631

5alpha,8alpha-epidioxy-24-methyl-27-nor-cholest-6,22z-dien-3beta-ol

Structural Information

Molecular Formula
C27H42O3
SMILES
CCC(C)/C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24C=C[C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)C
InChI
InChI=1S/C27H42O3/c1-6-18(2)7-8-19(3)21-9-10-22-24(21,4)13-12-23-25(5)14-11-20(28)17-26(25)15-16-27(22,23)30-29-26/h7-8,15-16,18-23,28H,6,9-14,17H2,1-5H3/b8-7-/t18?,19-,20+,21-,22-,23-,24-,25-,26-,27+/m1/s1
InChIKey
RMCNEIUNJZPGIG-HUTBDJSTSA-N
Compound name
(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(Z,2R)-5-methylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.3134 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.320676 199.5
[M+Na]+ 437.302618 200.5
[M-H]- 413.306124 199.1
[M+NH4]+ 432.347223 220.6
[M+K]+ 453.276558 196.3
[M+H-H2O]+ 397.310660 189.7
[M+HCOO]- 459.311601 195.9
[M+CH3COO]- 473.327251 204.2
[M+Na-2H]- 435.288066 200.7
[M]+ 414.31285142 197.4
[M]- 414.31394858 197.4
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.