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]+ 443.388346 214.8
[M+Na]+ 465.370288 217.8
[M-H]- 441.373794 214.9
[M+NH4]+ 460.414893 235.5
[M+K]+ 481.344228 210.2
[M+H-H2O]+ 425.378330 210.2
[M+HCOO]- 487.379271 215.0
[M+CH3COO]- 501.394921 232.5
[M+Na-2H]- 463.355736 211.4
[M]+ 442.38052142 207.5
[M]- 442.38161858 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

literature stripe

Patent stripe

No patent data available for this compound.