CID 80823

6406-32-2

Structural Information

Molecular Formula
C33H25N5O6S2
SMILES
CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)N=NC4=C5C=C(C=CC5=C(C=C4)N=NC6=CC=CC=C6)S(=O)(=O)O)C=CC=C3S(=O)(=O)O
InChI
InChI=1S/C33H25N5O6S2/c1-21-10-12-22(13-11-21)34-31-19-18-29(26-8-5-9-32(33(26)31)46(42,43)44)37-38-30-17-16-28(36-35-23-6-3-2-4-7-23)25-15-14-24(20-27(25)30)45(39,40)41/h2-20,34H,1H3,(H,39,40,41)(H,42,43,44)
InChIKey
NMSVJOCVXGKJIF-UHFFFAOYSA-N
Compound name
8-(4-methylanilino)-5-[(4-phenyldiazenyl-7-sulfonaphthalen-1-yl)diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.12463 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.13191 243.1
[M+Na]+ 674.11385 257.1
[M+NH4]+ 669.15845 248.0
[M+K]+ 690.08779 245.5
[M-H]- 650.11735 253.1
[M+Na-2H]- 672.09930 256.4
[M]+ 651.12408 248.9
[M]- 651.12518 248.9
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.