CID 6477341

Nsc645670

Structural Information

Molecular Formula
C32H27N5O3
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCC#N)/C=C\2/C(=O)N(C(=N2)/C=C/C3=CC=CC=C3)C4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C32H27N5O3/c1-23-21-28(36(19-5-17-33)20-6-18-34)15-12-26(23)22-29-31(38)37(27-13-10-25(11-14-27)32(39)40)30(35-29)16-9-24-7-3-2-4-8-24/h2-4,7-16,21-22H,5-6,19-20H2,1H3,(H,39,40)/b16-9+,29-22-
InChIKey
IKJYVGRMRXPKKI-FTMGPJKFSA-N
Compound name
4-[(4Z)-4-[[4-[bis(2-cyanoethyl)amino]-2-methylphenyl]methylidene]-5-oxo-2-[(E)-2-phenylethenyl]imidazol-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.21136 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.21864 228.9
[M+Na]+ 552.20058 236.1
[M-H]- 528.20408 231.9
[M+NH4]+ 547.24518 229.8
[M+K]+ 568.17452 225.7
[M+H-H2O]+ 512.20862 208.0
[M+HCOO]- 574.20956 235.9
[M+CH3COO]- 588.22521 258.3
[M+Na-2H]- 550.18603 221.4
[M]+ 529.21081 219.9
[M]- 529.21191 219.9
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.