CID 146001109

(3r,5r,8r,9s,10s,13s,14s,17s)-3-hydroxy-17-[(1s)-1-hydroxy-1,5-dimethyl-4-methylene-hexyl]-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydro-1h-cyclopenta[a]phenanthrene-7,16-dione

Structural Information

Molecular Formula
C28H44O4
SMILES
CC(C)C(=C)CC[C@@](C)([C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@@H]4[C@@]3(CC[C@H](C4)O)C)C)O
InChI
InChI=1S/C28H44O4/c1-16(2)17(3)7-12-28(6,32)25-23(31)15-21-24-20(9-11-27(21,25)5)26(4)10-8-19(29)13-18(26)14-22(24)30/h16,18-21,24-25,29,32H,3,7-15H2,1-2,4-6H3/t18-,19-,20+,21+,24-,25+,26+,27+,28+/m1/s1
InChIKey
KAWRWAJJHGDBMP-YEFJYHIUSA-N
Compound name
(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-7,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.32397 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.33125 212.3
[M+Na]+ 467.31319 213.9
[M-H]- 443.31669 212.3
[M+NH4]+ 462.35779 228.7
[M+K]+ 483.28713 208.2
[M+H-H2O]+ 427.32123 208.3
[M+HCOO]- 489.32217 212.5
[M+CH3COO]- 503.33782 234.0
[M+Na-2H]- 465.29864 206.7
[M]+ 444.32342 205.5
[M]- 444.32452 205.5
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.