CID 617638

Vbrrzgiqbumtmw-uhfffaoysa-n

Structural Information

Molecular Formula
C18H20O2
SMILES
C1CCC2=C(C1)C3C4C(=O)C=C5C4(C2C3=O)CCCC5
InChI
InChI=1S/C18H20O2/c19-13-9-10-5-3-4-8-18(10)15-12-7-2-1-6-11(12)14(16(13)18)17(15)20/h9,14-16H,1-8H2
InChIKey
VBRRZGIQBUMTMW-UHFFFAOYSA-N
Compound name
pentacyclo[9.6.1.02,7.02,10.012,17]octadeca-7,12(17)-diene-9,18-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.14633 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.15361 165.0
[M+Na]+ 291.13555 172.4
[M-H]- 267.13905 171.0
[M+NH4]+ 286.18015 192.6
[M+K]+ 307.10949 166.1
[M+H-H2O]+ 251.14359 160.6
[M+HCOO]- 313.14453 179.7
[M+CH3COO]- 327.16018 176.5
[M+Na-2H]- 289.12100 163.8
[M]+ 268.14578 161.7
[M]- 268.14688 161.7
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.