CID 4334904

Acetic acid 1-meo-10a-me-8-oxo-decahydro-4bh-chrysen-6a-yl ester

Structural Information

Molecular Formula
C22H28O4
SMILES
CC(=O)OC12CCC3C(C1(CCC(=O)C2)C)CCC4=C3C=CC=C4OC
InChI
InChI=1S/C22H28O4/c1-14(23)26-22-12-10-17-16-5-4-6-20(25-3)18(16)7-8-19(17)21(22,2)11-9-15(24)13-22/h4-6,17,19H,7-13H2,1-3H3
InChIKey
JVKYKDNHRIEHDG-UHFFFAOYSA-N
Compound name
(1-methoxy-10a-methyl-8-oxo-5,6,7,9,10,10b,11,12-octahydro-4bH-chrysen-6a-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.19876 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.206036 185.4
[M+Na]+ 379.187978 190.5
[M-H]- 355.191484 189.6
[M+NH4]+ 374.232583 204.7
[M+K]+ 395.161918 186.7
[M+H-H2O]+ 339.196020 177.0
[M+HCOO]- 401.196961 195.6
[M+CH3COO]- 415.212611 216.4
[M+Na-2H]- 377.173426 188.1
[M]+ 356.19821142 182.8
[M]- 356.19930858 182.8
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.