CID 46173813

(22r,23r)-22,23-dihydroxy-campest-4-en-3-one

Structural Information

Molecular Formula
C28H46O3
SMILES
C[C@@H]([C@H]1CCC2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O
InChI
InChI=1S/C28H46O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h15-18,21-26,30-31H,7-14H2,1-6H3/t17-,18-,21-,22+,23?,24-,25+,26+,27-,28+/m0/s1
InChIKey
PCLHVGYGQYOJEF-DELKORAPSA-N
Compound name
(8S,9S,10R,13S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

0
Patents

430.3447 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.351976 212.7
[M+Na]+ 453.333918 211.9
[M-H]- 429.337424 212.4
[M+NH4]+ 448.378523 229.1
[M+K]+ 469.307858 207.4
[M+H-H2O]+ 413.341960 207.8
[M+HCOO]- 475.342901 212.4
[M+CH3COO]- 489.358551 232.4
[M+Na-2H]- 451.319366 203.5
[M]+ 430.34415142 204.8
[M]- 430.34524858 204.8
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.