CID 5273905

(3s,5r,8r,9s,10r,13r,14s,17r)-17-[(e)-5-hydroxy-5-methyl-1-methylene-hex-3-enyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol

Structural Information

Molecular Formula
C30H50O2
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]3(CC[C@@H]4C(=C)C/C=C/C(C)(C)O)C)C)(C)C)O
InChI
InChI=1S/C30H50O2/c1-20(10-9-16-26(2,3)32)21-13-18-30(8)23-11-12-24-27(4,5)25(31)15-17-28(24,6)22(23)14-19-29(21,30)7/h9,16,21-25,31-32H,1,10-15,17-19H2,2-8H3/b16-9+/t21-,22+,23-,24+,25+,28-,29-,30+/m1/s1
InChIKey
AUGSITUDCLVDEZ-WRYBCVJASA-N
Compound name
(3S,5R,8R,9S,10R,13R,14S,17R)-17-[(4E)-6-hydroxy-6-methylhepta-1,4-dien-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.38107 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.38835 214.8
[M+Na]+ 465.37029 217.8
[M-H]- 441.37379 214.9
[M+NH4]+ 460.41489 235.5
[M+K]+ 481.34423 210.2
[M+H-H2O]+ 425.37833 210.2
[M+HCOO]- 487.37927 215.0
[M+CH3COO]- 501.39492 232.5
[M+Na-2H]- 463.35574 211.4
[M]+ 442.38052 207.5
[M]- 442.38162 207.5
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.