CID 52931486

(25r)-12alpha-hydroxy-24r,26r-dimethyl-26,27-cyclo-cholest-4-en-3,6-dione

Structural Information

Molecular Formula
C29H44O4
SMILES
C[C@@H]1C[C@H]1[C@H](C)CC[C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3CC(=O)C5=CC(=O)CC[C@]45C)O)C)O
InChI
InChI=1S/C29H44O4/c1-15(19-10-17(19)3)6-7-16(2)27-25(32)13-22-20-12-24(31)23-11-18(30)8-9-28(23,4)21(20)14-26(33)29(22,27)5/h11,15-17,19-22,25-27,32-33H,6-10,12-14H2,1-5H3/t15-,16-,17-,19+,20-,21+,22+,25-,26+,27+,28-,29-/m1/s1
InChIKey
CCQDDFQSXHNPBD-DZNVSCBGSA-N
Compound name
(8R,9S,10R,12S,13S,14S,16R,17R)-12,16-dihydroxy-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.32397 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.33125 209.5
[M+Na]+ 479.31319 214.3
[M-H]- 455.31669 213.8
[M+NH4]+ 474.35779 221.0
[M+K]+ 495.28713 208.2
[M+H-H2O]+ 439.32123 205.6
[M+HCOO]- 501.32217 211.5
[M+CH3COO]- 515.33782 238.7
[M+Na-2H]- 477.29864 202.3
[M]+ 456.32342 208.1
[M]- 456.32452 208.1
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.