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]+ 445.331246 212.3
[M+Na]+ 467.313188 213.9
[M-H]- 443.316694 212.3
[M+NH4]+ 462.357793 228.7
[M+K]+ 483.287128 208.2
[M+H-H2O]+ 427.321230 208.3
[M+HCOO]- 489.322171 212.5
[M+CH3COO]- 503.337821 234.0
[M+Na-2H]- 465.298636 206.7
[M]+ 444.32342142 205.5
[M]- 444.32451858 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.