CID 78400639

Ns00066695

Structural Information

Molecular Formula
C22H18N2O5
SMILES
COC1=CC=C(C=C1)C(=C2C=CC(=N)C(=C2)C(=O)O)C3=CC(=C(C=C3)N)C(=O)O
InChI
InChI=1S/C22H18N2O5/c1-29-15-6-2-12(3-7-15)20(13-4-8-18(23)16(10-13)21(25)26)14-5-9-19(24)17(11-14)22(27)28/h2-11,23H,24H2,1H3,(H,25,26)(H,27,28)
InChIKey
VIGWZOARIMXEFI-UHFFFAOYSA-N
Compound name
2-amino-5-[(3-carboxy-4-iminocyclohexa-2,5-dien-1-ylidene)-(4-methoxyphenyl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.12158 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.128856 191.1
[M+Na]+ 413.110798 195.8
[M-H]- 389.114304 197.9
[M+NH4]+ 408.155403 199.4
[M+K]+ 429.084738 191.2
[M+H-H2O]+ 373.118840 181.9
[M+HCOO]- 435.119781 209.5
[M+CH3COO]- 449.135431 223.9
[M+Na-2H]- 411.096246 188.7
[M]+ 390.12103142 187.3
[M]- 390.12212858 187.3
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.