CID 52931300

5alpha,9alpha-epidioxy-8,14alpha-epoxy-cholest-6-en-3beta-ol

Structural Information

Molecular Formula
C27H42O4
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@]23[C@@]1(CC[C@@]45[C@]2(O3)C=C[C@@]6([C@@]4(CC[C@@H](C6)O)C)OO5)C
InChI
InChI=1S/C27H42O4/c1-18(2)7-6-8-19(3)21-10-12-25-22(21,4)13-15-26-23(5)11-9-20(28)17-24(23,30-31-26)14-16-27(25,26)29-25/h14,16,18-21,28H,6-13,15,17H2,1-5H3/t19-,20+,21-,22-,23+,24-,25+,26+,27+/m1/s1
InChIKey
QFGKEMFICOJHFF-NMURLUPSSA-N
Compound name
(1S,4S,6S,9R,10R,13S,14S,17S)-10,14-dimethyl-9-[(2R)-6-methylheptan-2-yl]-5,19,20-trioxahexacyclo[11.5.2.01,14.04,6.04,13.06,10]icos-2-en-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

430.30832 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.31560 190.8
[M+Na]+ 453.29754 196.3
[M-H]- 429.30104 199.0
[M+NH4]+ 448.34214 208.5
[M+K]+ 469.27148 198.5
[M+H-H2O]+ 413.30558 186.5
[M+HCOO]- 475.30652 191.0
[M+CH3COO]- 489.32217 198.6
[M+Na-2H]- 451.28299 193.0
[M]+ 430.30777 195.6
[M]- 430.30887 195.6
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

patents stripe