CID 171119388

Bixasteroid

Structural Information

Molecular Formula
C22H30O3
SMILES
C/C=C\1/CC(=O)[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)OC)C)C
InChI
InChI=1S/C22H30O3/c1-5-13-11-18(24)20-19-16(7-9-22(13,20)3)21(2)8-6-15(25-4)10-14(21)12-17(19)23/h5,12,15-16,19-20H,6-11H2,1-4H3/b13-5-/t15-,16-,19-,20-,21-,22+/m0/s1
InChIKey
VSWRTQBIMPWPLR-ZGKGBVMASA-N
Compound name
(3S,8R,9S,10R,13S,14S,17Z)-17-ethylidene-3-methoxy-10,13-dimethyl-2,3,4,8,9,11,12,14-octahydro-1H-cyclopenta[a]phenanthrene-7,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.21948 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.22676 183.1
[M+Na]+ 365.20870 189.9
[M-H]- 341.21220 187.8
[M+NH4]+ 360.25330 205.7
[M+K]+ 381.18264 183.9
[M+H-H2O]+ 325.21674 177.1
[M+HCOO]- 387.21768 193.7
[M+CH3COO]- 401.23333 215.3
[M+Na-2H]- 363.19415 182.1
[M]+ 342.21893 179.2
[M]- 342.22003 179.2
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.