CID 4676724

Tricyclo(9.2.2.1(4,8))hexadeca-hexaene-12-carboxylic acid me ester

Structural Information

Molecular Formula
C18H18O2
SMILES
COC(=O)C1=C2CCC3=CC=CC(=C3)CCC(=C1)C=C2
InChI
InChI=1S/C18H18O2/c1-20-18(19)17-12-15-6-5-13-3-2-4-14(11-13)7-9-16(17)10-8-15/h2-4,8,10-12H,5-7,9H2,1H3
InChIKey
WIRQXVCXCDMSDY-UHFFFAOYSA-N
Compound name
methyl tricyclo[9.2.2.14,8]hexadeca-1(13),4(16),5,7,11,14-hexaene-12-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.13068 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.13796 168.7
[M+Na]+ 289.11990 171.6
[M-H]- 265.12340 157.7
[M+NH4]+ 284.16450 186.1
[M+K]+ 305.09384 170.6
[M+H-H2O]+ 249.12794 168.6
[M+HCOO]- 311.12888 177.0
[M+CH3COO]- 325.14453 175.1
[M+Na-2H]- 287.10535 178.2
[M]+ 266.13013 170.6
[M]- 266.13123 170.6
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.