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 185.4
[M+Na]+ 379.18798 190.5
[M-H]- 355.19148 189.6
[M+NH4]+ 374.23258 204.7
[M+K]+ 395.16192 186.7
[M+H-H2O]+ 339.19602 177.0
[M+HCOO]- 401.19696 195.6
[M+CH3COO]- 415.21261 216.4
[M+Na-2H]- 377.17343 188.1
[M]+ 356.19821 182.8
[M]- 356.19931 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.