CID 52931364

5alpha,6beta-dihydroxy-24-methylenecholestan-3-one

Structural Information

Molecular Formula
C28H46O3
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CCC(=O)C4)C)O)O)C
InChI
InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h17,19,21-25,30-31H,3,7-16H2,1-2,4-6H3/t19-,21+,22-,23+,24+,25-,26-,27-,28+/m1/s1
InChIKey
WRDZSRNTPLFBER-HNYNIOICSA-N
Compound name
(5R,6R,8S,9S,10R,13R,14S,17R)-5,6-dihydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.3447 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.35198 211.5
[M+Na]+ 453.33392 212.8
[M-H]- 429.33742 211.3
[M+NH4]+ 448.37852 230.3
[M+K]+ 469.30786 206.7
[M+H-H2O]+ 413.34196 206.7
[M+HCOO]- 475.34290 211.9
[M+CH3COO]- 489.35855 231.2
[M+Na-2H]- 451.31937 204.4
[M]+ 430.34415 203.6
[M]- 430.34525 203.6
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

No patent data available for this compound.