CID 117150

18531-92-5

Structural Information

Molecular Formula
C22H14O6
SMILES
C1=CC=C2C(=C1)C=C(C(=C2C3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O
InChI
InChI=1S/C22H14O6/c23-19-15(21(25)26)9-11-5-1-3-7-13(11)17(19)18-14-8-4-2-6-12(14)10-16(20(18)24)22(27)28/h1-10,23-24H,(H,25,26)(H,27,28)
InChIKey
GYJACFGQPFXKCA-UHFFFAOYSA-N
Compound name
4-(3-carboxy-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

124
Patents

374.07904 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.08632 183.6
[M+Na]+ 397.06826 192.4
[M-H]- 373.07176 188.1
[M+NH4]+ 392.11286 194.6
[M+K]+ 413.04220 187.3
[M+H-H2O]+ 357.07630 175.5
[M+HCOO]- 419.07724 198.9
[M+CH3COO]- 433.09289 213.4
[M+Na-2H]- 395.05371 186.6
[M]+ 374.07849 185.3
[M]- 374.07959 185.3
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