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]+ 415.32068 199.5
[M+Na]+ 437.30262 200.5
[M-H]- 413.30612 199.1
[M+NH4]+ 432.34722 220.6
[M+K]+ 453.27656 196.3
[M+H-H2O]+ 397.31066 189.7
[M+HCOO]- 459.31160 195.9
[M+CH3COO]- 473.32725 204.2
[M+Na-2H]- 435.28807 200.7
[M]+ 414.31285 197.4
[M]- 414.31395 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.