CID 3076070

1-(4-methoxycarbonylphenylimino)-2-phenyl-3-(4-carboxyphenylamino)indene potassium salt

Structural Information

Molecular Formula
C30H24N2O4
SMILES
CC1(CC=C(C=C1)N=C2C3=CC=CC=C3C(=C2C4=CC=CC=C4)NC5=CC=C(C=C5)C(=O)O)C(=O)O
InChI
InChI=1S/C30H24N2O4/c1-30(29(35)36)17-15-22(16-18-30)32-27-24-10-6-5-9-23(24)26(25(27)19-7-3-2-4-8-19)31-21-13-11-20(12-14-21)28(33)34/h2-17,31H,18H2,1H3,(H,33,34)(H,35,36)
InChIKey
TVHCQIGUKXMFBS-UHFFFAOYSA-N
Compound name
4-[[3-(4-carboxy-4-methylcyclohexa-1,5-dien-1-yl)imino-2-phenylinden-1-yl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.1736 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.18088 214.7
[M+Na]+ 499.16282 219.6
[M-H]- 475.16632 227.0
[M+NH4]+ 494.20742 224.5
[M+K]+ 515.13676 213.5
[M+H-H2O]+ 459.17086 204.1
[M+HCOO]- 521.17180 234.5
[M+CH3COO]- 535.18745 222.5
[M+Na-2H]- 497.14827 214.8
[M]+ 476.17305 213.4
[M]- 476.17415 213.4
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

No patent data available for this compound.