CID 415016

6949-22-0

Structural Information

Molecular Formula
C40H35N9O7S
SMILES
CCOC1=CC=C(C=C1)NC2=C(C=C(C=C2)N=NC3=C(C(=CC(=C3N)N=NC4=CC=C(C=C4)C5=CC=C(C=C5)N=NC6=CC(=C(C=C6)O)C(=O)O)C)N)S(=O)(=O)O
InChI
InChI=1S/C40H35N9O7S/c1-3-56-31-16-12-26(13-17-31)43-33-18-14-30(22-36(33)57(53,54)55)47-49-39-37(41)23(2)20-34(38(39)42)48-45-28-10-6-25(7-11-28)24-4-8-27(9-5-24)44-46-29-15-19-35(50)32(21-29)40(51)52/h4-22,43,50H,3,41-42H2,1-2H3,(H,51,52)(H,53,54,55)
InChIKey
WIGUODXJYVJDCK-UHFFFAOYSA-N
Compound name
5-[[4-[4-[[2,4-diamino-3-[[4-(4-ethoxyanilino)-3-sulfophenyl]diazenyl]-5-methylphenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

785.23804 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.24532 284.7
[M+Na]+ 808.22726 296.1
[M-H]- 784.23076 288.1
[M+NH4]+ 803.27186 291.2
[M+K]+ 824.20120 287.6
[M+H-H2O]+ 768.23530 265.7
[M+HCOO]- 830.23624 291.5
[M+CH3COO]- 844.25189 293.8
[M+Na-2H]- 806.21271 319.2
[M]+ 785.23749 331.4
[M]- 785.23859 331.4
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.