CID 111093

5715-76-4

Structural Information

Molecular Formula
C29H18O6
SMILES
C1=CC=C(C=C1)C(=C2C=C(C(=O)C3=CC=CC=C32)C(=O)O)C4=CC(=C(C5=CC=CC=C54)O)C(=O)O
InChI
InChI=1S/C29H18O6/c30-26-19-12-6-4-10-17(19)21(14-23(26)28(32)33)25(16-8-2-1-3-9-16)22-15-24(29(34)35)27(31)20-13-7-5-11-18(20)22/h1-15,30H,(H,32,33)(H,34,35)
InChIKey
AFVABAWOCZCCMK-UHFFFAOYSA-N
Compound name
4-[(3-carboxy-4-oxonaphthalen-1-ylidene)-phenylmethyl]-1-hydroxynaphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.11035 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.11763 207.6
[M+Na]+ 485.09957 212.8
[M-H]- 461.10307 214.8
[M+NH4]+ 480.14417 214.3
[M+K]+ 501.07351 207.0
[M+H-H2O]+ 445.10761 197.2
[M+HCOO]- 507.10855 219.4
[M+CH3COO]- 521.12420 214.3
[M+Na-2H]- 483.08502 206.9
[M]+ 462.10980 205.5
[M]- 462.11090 205.5
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.