CID 135499660

N-[(4z)-4-[[4-[bis(2-cyanoethyl)amino]-2-methyl-phenyl]methylene]-2-(2-chloro-5-nitro-phenyl)-5-oxo-1h-imidazol-3-yl]-4-[(e)-[4-[2-cyanoethyl(methylsulfonyl)amino]-2-methyl-phenyl]methyleneamino]benzamide

Structural Information

Molecular Formula
C42H38ClN10O6S
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCC#N)/C=C\2/C(=O)NC(=[N+]2NC(=O)C3=CC=C(C=C3)N=CC4=C(C=C(C=C4)N(CCC#N)S(=O)(=O)C)C)C5=C(C=CC(=C5)[N+](=O)[O-])Cl
InChI
InChI=1S/C42H37ClN10O6S/c1-28-23-34(50(20-4-17-44)21-5-18-45)13-9-31(28)25-39-42(55)48-40(37-26-36(53(56)57)15-16-38(37)43)52(39)49-41(54)30-7-11-33(12-8-30)47-27-32-10-14-35(24-29(32)2)51(22-6-19-46)60(3,58)59/h7-16,23-27H,4-6,20-22H2,1-3H3,(H,49,54)/p+1/b39-25-,47-27?
InChIKey
CXSCYGBCBVNBEQ-OZNPBYHMSA-O
Compound name
N-[(4Z)-4-[[4-[bis(2-cyanoethyl)amino]-2-methylphenyl]methylidene]-2-(2-chloro-5-nitrophenyl)-5-oxo-1H-imidazol-3-ium-3-yl]-4-[[4-[2-cyanoethyl(methylsulfonyl)amino]-2-methylphenyl]methylideneamino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

845.2385 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 846.24578 306.8
[M+Na]+ 868.22772 309.6
[M-H]- 844.23122 299.4
[M+NH4]+ 863.27232 306.9
[M+K]+ 884.20166 304.5
[M+H-H2O]+ 828.23576 298.1
[M+HCOO]- 890.23670 306.9
[M+CH3COO]- 904.25235 274.2
[M+Na-2H]- 866.21317 317.1
[M]+ 845.23795 327.9
[M]- 845.23905 327.9
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.