CID 56842741

38125-00-7

Structural Information

Molecular Formula
C32H23N5O9S3
SMILES
C1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=C5C=CC(=CC5=C(C=C4)N=NC6=CC=C(C=C6)S(=O)(=O)O)S(=O)(=O)O)C=CC=C3S(=O)(=O)O
InChI
InChI=1S/C32H23N5O9S3/c38-47(39,40)22-11-9-21(10-12-22)34-35-29-16-15-27(24-14-13-23(19-26(24)29)48(41,42)43)36-37-28-17-18-30(33-20-5-2-1-3-6-20)32-25(28)7-4-8-31(32)49(44,45)46/h1-19,33H,(H,38,39,40)(H,41,42,43)(H,44,45,46)
InChIKey
BFLBEHJPSFBIFM-UHFFFAOYSA-N
Compound name
8-anilino-5-[[6-sulfo-4-[(4-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

717.0658 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.07308 243.9
[M+Na]+ 740.05502 254.5
[M+NH4]+ 735.09962 246.4
[M+K]+ 756.02896 252.1
[M-H]- 716.05852 250.9
[M+Na-2H]- 738.04047 271.1
[M]+ 717.06525 248.5
[M]- 717.06635 248.5
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