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]+ 357.20604 187.1
[M+Na]+ 379.18798 198.1
[M+NH4]+ 374.23258 198.6
[M+K]+ 395.16192 186.7
[M-H]- 355.19148 189.9
[M+Na-2H]- 377.17343 191.2
[M]+ 356.19821 189.7
[M]- 356.19931 189.7
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.