CID 136714886

Dtxsid101375223

Structural Information

Molecular Formula
C34H29N5O9S2
SMILES
CC1=C(C=CC(=C1)N=NC2=C(C=CC3=CC(=CC(=C32)S(=O)(=O)O)S(=O)(=O)O)O)C4=C(C=C(C=C4)N=NC(C(=O)C)C(=O)NC5=CC=CC=C5)C
InChI
InChI=1S/C34H29N5O9S2/c1-19-15-24(36-38-32(21(3)40)34(42)35-23-7-5-4-6-8-23)10-12-27(19)28-13-11-25(16-20(28)2)37-39-33-29(41)14-9-22-17-26(49(43,44)45)18-30(31(22)33)50(46,47)48/h4-18,32,41H,1-3H3,(H,35,42)(H,43,44,45)(H,46,47,48)
InChIKey
ZPPHOVJIISBFKD-UHFFFAOYSA-N
Compound name
8-[[4-[4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]-7-hydroxynaphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

715.1407 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.14798 258.4
[M+Na]+ 738.12992 258.7
[M-H]- 714.13342 269.7
[M+NH4]+ 733.17452 254.6
[M+K]+ 754.10386 257.3
[M+H-H2O]+ 698.13796 246.0
[M+HCOO]- 760.13890 269.4
[M+CH3COO]- 774.15455 290.6
[M+Na-2H]- 736.11537 286.2
[M]+ 715.14015 264.9
[M]- 715.14125 264.9
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.