CID 135853929

1,7-naphthalenedisulfonic acid, 4-(benzoylamino)-6-((4-((ethyl-1-naphthalenylamino)carbonyl)phenyl)azo)-5-hydroxy-, disodium salt

Structural Information

Molecular Formula
C36H28N4O9S2
SMILES
CCN(C1=CC=CC2=CC=CC=C21)C(=O)C3=CC=C(C=C3)N=NC4=C(C5=C(C=CC(=C5C=C4S(=O)(=O)O)S(=O)(=O)O)NC(=O)C6=CC=CC=C6)O
InChI
InChI=1S/C36H28N4O9S2/c1-2-40(29-14-8-12-22-9-6-7-13-26(22)29)36(43)24-15-17-25(18-16-24)38-39-33-31(51(47,48)49)21-27-30(50(44,45)46)20-19-28(32(27)34(33)41)37-35(42)23-10-4-3-5-11-23/h3-21,41H,2H2,1H3,(H,37,42)(H,44,45,46)(H,47,48,49)
InChIKey
YIBABFQNTYSHLJ-UHFFFAOYSA-N
Compound name
4-benzamido-6-[[4-[ethyl(naphthalen-1-yl)carbamoyl]phenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

724.12976 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.13704 255.2
[M+Na]+ 747.11898 256.0
[M-H]- 723.12248 265.9
[M+NH4]+ 742.16358 251.4
[M+K]+ 763.09292 254.7
[M+H-H2O]+ 707.12702 243.2
[M+HCOO]- 769.12796 264.2
[M+CH3COO]- 783.14361 285.6
[M+Na-2H]- 745.10443 266.6
[M]+ 724.12921 261.7
[M]- 724.13031 261.7
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.