CID 31695

23194-05-0

Structural Information

Molecular Formula
C18H14O4
SMILES
C1=CC=C2C3C(C(C(C2=C1)C4=CC=CC=C34)C(=O)O)C(=O)O
InChI
InChI=1S/C18H14O4/c19-17(20)15-13-9-5-1-2-6-10(9)14(16(15)18(21)22)12-8-4-3-7-11(12)13/h1-8,13-16H,(H,19,20)(H,21,22)
InChIKey
NYMGGONMSRTFKV-UHFFFAOYSA-N
Compound name
tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

17
Patents

294.0892 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.09648 162.5
[M+Na]+ 317.07842 167.2
[M-H]- 293.08192 162.3
[M+NH4]+ 312.12302 180.8
[M+K]+ 333.05236 163.2
[M+H-H2O]+ 277.08646 155.5
[M+HCOO]- 339.08740 171.5
[M+CH3COO]- 353.10305 171.5
[M+Na-2H]- 315.06387 169.7
[M]+ 294.08865 164.0
[M]- 294.08975 164.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe