CID 44151417

Einecs 284-341-2

Structural Information

Molecular Formula
C28H23N5O13S3
SMILES
CC1=CC(=C(C=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)OC)N=[N+](C3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)[O-]
InChI
InChI=1S/C28H23N5O13S3/c1-17-13-25(26(46-2)16-24(17)30-29-20-7-11-23(12-8-20)47(37,38)39)31-32(34)21-9-5-18(27(14-21)48(40,41)42)3-4-19-6-10-22(33(35)36)15-28(19)49(43,44)45/h3-16H,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)/b4-3+,30-29?,32-31?
InChIKey
YFSSJZPVLXPQQF-OERLRTSLSA-N
Compound name
[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

733.0455 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.052776 228.3
[M+Na]+ 756.034718 241.1
[M-H]- 732.038224 236.1
[M+NH4]+ 751.079323 237.5
[M+K]+ 772.008658 229.5
[M+H-H2O]+ 716.042760 218.1
[M+HCOO]- 778.043701 239.2
[M+CH3COO]- 792.059351 261.9
[M+Na-2H]- 754.020166 269.3
[M]+ 733.04495142 287.0
[M]- 733.04604858 287.0
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.