CID 72592

1-naphthalenesulfonic acid, 3-(2-(4-(2-(4-(2-(4-aminophenyl)diazenyl)-6-sulfo-1-naphthalenyl)diazenyl)-6-sulfo-1-naphthalenyl)diazenyl)-4-hydroxy-, sodium salt (1:3)

Structural Information

Molecular Formula
C36H25N7O10S3
SMILES
C1=CC=C2C(=C1)C(=CC(=C2O)N=NC3=C4C=CC(=CC4=C(C=C3)N=NC5=C6C=CC(=CC6=C(C=C5)N=NC7=CC=C(C=C7)N)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H25N7O10S3/c37-20-5-7-21(8-6-20)38-39-32-15-13-30(24-11-9-22(17-28(24)32)54(45,46)47)40-42-33-16-14-31(25-12-10-23(18-29(25)33)55(48,49)50)41-43-34-19-35(56(51,52)53)26-3-1-2-4-27(26)36(34)44/h1-19,44H,37H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
UVICFDGLFOZKOQ-UHFFFAOYSA-N
Compound name
3-[[4-[[4-[(4-aminophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

811.0825 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.089776 278.5
[M+Na]+ 834.071718 292.6
[M-H]- 810.075224 282.6
[M+NH4]+ 829.116323 285.9
[M+K]+ 850.045658 281.2
[M+H-H2O]+ 794.079760 264.0
[M+HCOO]- 856.080701 286.5
[M+CH3COO]- 870.096351 288.9
[M+Na-2H]- 832.057166 303.7
[M]+ 811.08195142 325.4
[M]- 811.08304858 325.4
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

patents stripe