CID 71296176

11-oxo-ent-cassa-12,15-dien-3alpha-ol

Structural Information

Molecular Formula
C20H30O2
SMILES
C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2C(=O)C=C1C=C)(CC[C@H](C3(C)C)O)C
InChI
InChI=1S/C20H30O2/c1-6-13-11-15(21)18-14(12(13)2)7-8-16-19(3,4)17(22)9-10-20(16,18)5/h6,11-12,14,16-18,22H,1,7-10H2,2-5H3/t12-,14-,16-,17-,18+,20-/m1/s1
InChIKey
YIBIQGNVXNLHOE-MFKVJZQJSA-N
Compound name
(1S,4aR,4bR,7R,8aS,10aR)-2-ethenyl-7-hydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

302.22458 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.231856 172.1
[M+Na]+ 325.213798 179.1
[M-H]- 301.217304 175.3
[M+NH4]+ 320.258403 193.4
[M+K]+ 341.187738 173.8
[M+H-H2O]+ 285.221840 166.7
[M+HCOO]- 347.222781 182.8
[M+CH3COO]- 361.238431 208.2
[M+Na-2H]- 323.199246 172.7
[M]+ 302.22403142 167.3
[M]- 302.22512858 167.3
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.