CID 14680451

(22r,23r)-methylene-cholest-5-en-3beta-ol

Structural Information

Molecular Formula
C28H46O
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)[C@@H]5C[C@H]5CC(C)C
InChI
InChI=1S/C28H46O/c1-17(2)14-19-15-23(19)18(3)24-8-9-25-22-7-6-20-16-21(29)10-12-27(20,4)26(22)11-13-28(24,25)5/h6,17-19,21-26,29H,7-16H2,1-5H3/t18-,19-,21+,22+,23+,24-,25+,26+,27+,28-/m1/s1
InChIKey
MEMPEKZNYBWOLL-QEEIINJBSA-N
Compound name
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(1R)-1-[(1R,2R)-2-(2-methylpropyl)cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.35486 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.36214 200.6
[M+Na]+ 421.34408 203.7
[M-H]- 397.34758 205.6
[M+NH4]+ 416.38868 214.6
[M+K]+ 437.31802 198.0
[M+H-H2O]+ 381.35212 194.6
[M+HCOO]- 443.35306 204.1
[M+CH3COO]- 457.36871 206.4
[M+Na-2H]- 419.32953 194.3
[M]+ 398.35431 195.9
[M]- 398.35541 195.9
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.