CID 172075

67990-24-3

Structural Information

Molecular Formula
C29H23N5O7S2
SMILES
CC1=C(C=CC(=C1)N=NC2=C(C=C3C=CC(=CC3=C2O)NC4=CC=CC=C4)S(=O)(=O)O)N=NC5=CC=C(C=C5)S(=O)(=O)O
InChI
InChI=1S/C29H23N5O7S2/c1-18-15-23(11-14-26(18)33-31-21-9-12-24(13-10-21)42(36,37)38)32-34-28-27(43(39,40)41)16-19-7-8-22(17-25(19)29(28)35)30-20-5-3-2-4-6-20/h2-17,30,35H,1H3,(H,36,37,38)(H,39,40,41)
InChIKey
MQXYRTJIPDXHIV-UHFFFAOYSA-N
Compound name
6-anilino-4-hydroxy-3-[[3-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

617.1039 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.11118 235.0
[M+Na]+ 640.09312 246.1
[M+NH4]+ 635.13772 238.4
[M+K]+ 656.06706 237.0
[M-H]- 616.09662 243.0
[M+Na-2H]- 638.07857 246.3
[M]+ 617.10335 239.5
[M]- 617.10445 239.5
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

No patent data available for this compound.