CID 56842708

Einecs 292-378-0

Structural Information

Molecular Formula
C30H22N6O12S3
SMILES
C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)N=NC3=C(C=C(C=C3)[N+](=NC4=CC(=C(C=C4)/C=C/C5=C(C=C(C=C5)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)[O-])N
InChI
InChI=1S/C30H22N6O12S3/c31-25-16-21(13-14-27(25)33-32-26-5-1-4-24-23(26)3-2-6-28(24)49(40,41)42)35(37)34-20-11-9-18(29(15-20)50(43,44)45)7-8-19-10-12-22(36(38)39)17-30(19)51(46,47)48/h1-17H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)/b8-7+,33-32?,35-34?
InChIKey
VLGZNJUAWLMEST-QLWQTKLISA-N
Compound name
[3-amino-4-[(5-sulfonaphthalen-1-yl)diazenyl]phenyl]-[4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]imino-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.0458 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.05308 237.1
[M+Na]+ 777.03502 243.7
[M+NH4]+ 772.07962 242.1
[M+K]+ 793.00896 241.7
[M-H]- 753.03852 236.3
[M+Na-2H]- 775.02047 265.5
[M]+ 754.04525 240.3
[M]- 754.04635 240.3
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.