CID 106324

67990-26-5

Structural Information

Molecular Formula
C25H22N4O6S
SMILES
CC1=CC(=C(C=C1)OC)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)C4=CC=C(C=C4)N)S(=O)(=O)O
InChI
InChI=1S/C25H22N4O6S/c1-14-3-10-21(35-2)20(11-14)28-29-23-22(36(32,33)34)13-16-12-18(8-9-19(16)24(23)30)27-25(31)15-4-6-17(26)7-5-15/h3-13,30H,26H2,1-2H3,(H,27,31)(H,32,33,34)
InChIKey
HWVOZRDFJBUWNP-UHFFFAOYSA-N
Compound name
7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.126 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.13328 216.8
[M+Na]+ 529.11522 222.7
[M-H]- 505.11872 226.8
[M+NH4]+ 524.15982 222.7
[M+K]+ 545.08916 218.8
[M+H-H2O]+ 489.12326 206.0
[M+HCOO]- 551.12420 235.1
[M+CH3COO]- 565.13985 251.9
[M+Na-2H]- 527.10067 221.1
[M]+ 506.12545 221.1
[M]- 506.12655 221.1
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.