CID 286477

2236-20-6

Structural Information

Molecular Formula
C21H28O3
SMILES
CC(=O)C1CCC2C1(CC3C4C2CC=C5C4(C(O3)CC(=O)C5)C)C
InChI
InChI=1S/C21H28O3/c1-11(22)15-6-7-16-14-5-4-12-8-13(23)9-18-21(12,3)19(14)17(24-18)10-20(15,16)2/h4,14-19H,5-10H2,1-3H3
InChIKey
OPUXITHSFGOSCT-UHFFFAOYSA-N
Compound name
4-acetyl-3,16-dimethyl-18-oxapentacyclo[13.2.1.03,7.08,17.011,16]octadec-10-en-13-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

328.20386 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.21114 178.6
[M+Na]+ 351.19308 184.3
[M-H]- 327.19658 183.2
[M+NH4]+ 346.23768 202.9
[M+K]+ 367.16702 179.6
[M+H-H2O]+ 311.20112 173.4
[M+HCOO]- 373.20206 186.4
[M+CH3COO]- 387.21771 188.1
[M+Na-2H]- 349.17853 177.6
[M]+ 328.20331 176.3
[M]- 328.20441 176.3
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.