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]+ 734.05278 239.3
[M+Na]+ 756.03472 239.8
[M+NH4]+ 751.07932 238.0
[M+K]+ 772.00866 237.9
[M-H]- 732.03822 232.0
[M+Na-2H]- 754.02017 262.0
[M]+ 733.04495 236.2
[M]- 733.04605 236.2
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.