CID 175271

Einecs 277-021-9

Structural Information

Molecular Formula
C47H29Cl4N7O5
SMILES
C1=CC=C2C(=C1)C=C(C(=C2N=NC3=C(C=CC(=C3)Cl)Cl)O)C(=O)NC4=CC=C(C=C4)C(=O)NC5=CC=C(C=C5)NC(=O)C6=CC7=CC=CC=C7C(=C6O)N=NC8=C(C=CC(=C8)Cl)Cl
InChI
InChI=1S/C47H29Cl4N7O5/c48-28-11-19-37(50)39(23-28)55-57-41-33-7-3-1-5-26(33)21-35(43(41)59)46(62)53-30-13-9-25(10-14-30)45(61)52-31-15-17-32(18-16-31)54-47(63)36-22-27-6-2-4-8-34(27)42(44(36)60)58-56-40-24-29(49)12-20-38(40)51/h1-24,59-60H,(H,52,61)(H,53,62)(H,54,63)
InChIKey
KBJVUVWQWIQQPG-UHFFFAOYSA-N
Compound name
4-[(2,5-dichlorophenyl)diazenyl]-N-[4-[[4-[[4-[(2,5-dichlorophenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]carbamoyl]phenyl]-3-hydroxynaphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

911.09845 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 912.10573 282.4
[M+Na]+ 934.08767 286.4
[M-H]- 910.09117 297.3
[M+NH4]+ 929.13227 275.8
[M+K]+ 950.06161 286.3
[M+H-H2O]+ 894.09571 268.4
[M+HCOO]- 956.09665 288.3
[M+CH3COO]- 970.11230 283.3
[M+Na-2H]- 932.07312 271.7
[M]+ 911.09790 282.7
[M]- 911.09900 282.7
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.