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]+ 299.10665 165.9
[M+Na]+ 321.08859 172.2
[M-H]- 297.09209 169.8
[M+NH4]+ 316.13319 186.4
[M+K]+ 337.06253 166.2
[M+H-H2O]+ 281.09663 155.6
[M+HCOO]- 343.09757 178.0
[M+CH3COO]- 357.11322 175.8
[M+Na-2H]- 319.07404 176.2
[M]+ 298.09882 167.4
[M]- 298.09992 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