CID 109944

Benzoic acid, 3,3'-((2,5-dimethyl-1,4-phenylene)bis(iminocarbonyl(2-hydroxy-3,1-naphthalenediyl)azo))bis(4-methyl-, bis(2-chloroethyl) ester

Structural Information

Molecular Formula
C50H42Cl2N6O8
SMILES
CC1=C(C(=CC=C1)C(=O)OCCCl)N=NC2=C(C(=CC3=CC=CC=C32)C(=O)NC4=CC(=C(C=C4C)NC(=O)C5=CC6=CC=CC=C6C(=C5O)N=NC7=C(C=CC(=C7)C(=O)OCCCl)C)C)O
InChI
InChI=1S/C50H42Cl2N6O8/c1-27-16-17-33(49(63)65-20-18-51)26-41(27)55-57-43-34-13-7-5-11-31(34)24-37(45(43)59)47(61)53-39-22-30(4)40(23-29(39)3)54-48(62)38-25-32-12-6-8-14-35(32)44(46(38)60)58-56-42-28(2)10-9-15-36(42)50(64)66-21-19-52/h5-17,22-26,59-60H,18-21H2,1-4H3,(H,53,61)(H,54,62)
InChIKey
POKDDGKLRIMTKL-UHFFFAOYSA-N
Compound name
2-chloroethyl 2-[[3-[[4-[[4-[[5-(2-chloroethoxycarbonyl)-2-methylphenyl]diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]-2,5-dimethylphenyl]carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

924.24414 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.25142 269.2
[M+Na]+ 947.23336 280.7
[M-H]- 923.23686 275.1
[M+NH4]+ 942.27796 276.2
[M+K]+ 963.20730 268.2
[M+H-H2O]+ 907.24140 251.8
[M+HCOO]- 969.24234 277.1
[M+CH3COO]- 983.25799 279.8
[M+Na-2H]- 945.21881 304.2
[M]+ 924.24359 315.7
[M]- 924.24469 315.7
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.