CID 3083851

4423-49-8

Structural Information

Molecular Formula
C21H14O2
SMILES
C1=CC=C2C(=C1)C3C4=CC=CC=C4C2(C5=CC=CC=C35)C(=O)O
InChI
InChI=1S/C21H14O2/c22-20(23)21-16-10-4-1-7-13(16)19(14-8-2-5-11-17(14)21)15-9-3-6-12-18(15)21/h1-12,19H,(H,22,23)
InChIKey
JZZLUQJJPOYTRC-UHFFFAOYSA-N
Compound name
pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

298.09937 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.106646 165.9
[M+Na]+ 321.088588 172.2
[M-H]- 297.092094 169.8
[M+NH4]+ 316.133193 186.4
[M+K]+ 337.062528 166.2
[M+H-H2O]+ 281.096630 155.6
[M+HCOO]- 343.097571 178.0
[M+CH3COO]- 357.113221 175.8
[M+Na-2H]- 319.074036 176.2
[M]+ 298.09882142 167.4
[M]- 298.09991858 167.4
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

patents stripe