CID 145999919

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

Structural Information

Molecular Formula
C28H44O4
SMILES
C[C@H](CC[C@@](C)([C@H]1C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)O)C(C)C
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/h14,16-17,19-21,24-25,29,32H,7-13,15H2,1-6H3/t17-,19+,20+,21+,24-,25+,26+,27+,28+/m1/s1
InChIKey
HHSZVWQZASPRHK-XRQCWLBRSA-N
Compound name
(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S,5R)-2-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,8,9,11,12,14,15,17-decahydro-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

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.331246 212.8
[M+Na]+ 467.313188 215.1
[M-H]- 443.316694 213.3
[M+NH4]+ 462.357793 229.5
[M+K]+ 483.287128 209.9
[M+H-H2O]+ 427.321230 208.6
[M+HCOO]- 489.322171 214.3
[M+CH3COO]- 503.337821 234.2
[M+Na-2H]- 465.298636 208.0
[M]+ 444.32342142 208.1
[M]- 444.32451858 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.