CID 3689774

Tricyclo(9.2.2.1(4,8))hexadeca-hexaene-5-carboxylic acid me ester

Structural Information

Molecular Formula
C18H18O2
SMILES
COC(=O)C1=C2CCC3=CC=C(CCC(=C2)C=C1)C=C3
InChI
InChI=1S/C18H18O2/c1-20-18(19)17-11-9-15-7-6-13-2-4-14(5-3-13)8-10-16(17)12-15/h2-5,9,11-12H,6-8,10H2,1H3
InChIKey
VKICZEJJIQFFJB-UHFFFAOYSA-N
Compound name
methyl tricyclo[9.2.2.14,8]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-5-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]+ 267.137956 168.7
[M+Na]+ 289.119898 171.6
[M-H]- 265.123404 157.7
[M+NH4]+ 284.164503 186.1
[M+K]+ 305.093838 170.6
[M+H-H2O]+ 249.127940 168.6
[M+HCOO]- 311.128881 177.0
[M+CH3COO]- 325.144531 175.1
[M+Na-2H]- 287.105346 178.2
[M]+ 266.13013142 170.6
[M]- 266.13122858 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.