CID 56842775

Einecs 288-283-9

Structural Information

Molecular Formula
C31H24N6O12S3
SMILES
CC1=CC(=C(C=C1[N+](=NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)[O-])N)N=NC4=CC=CC5=C4C=CC=C5S(=O)(=O)O
InChI
InChI=1S/C31H24N6O12S3/c1-18-14-27(34-33-26-6-2-5-24-23(26)4-3-7-29(24)50(41,42)43)25(32)17-28(18)36(38)35-21-12-10-19(30(15-21)51(44,45)46)8-9-20-11-13-22(37(39)40)16-31(20)52(47,48)49/h2-17H,32H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)/b9-8+,34-33?,36-35?
InChIKey
DLUPEJNXKAWYJK-RGDSIQETSA-N
Compound name
[5-amino-2-methyl-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

768.06146 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.06874 237.0
[M+Na]+ 791.05068 250.2
[M-H]- 767.05418 244.9
[M+NH4]+ 786.09528 246.7
[M+K]+ 807.02462 240.0
[M+H-H2O]+ 751.05872 226.6
[M+HCOO]- 813.05966 248.1
[M+CH3COO]- 827.07531 271.4
[M+Na-2H]- 789.03613 279.3
[M]+ 768.06091 299.9
[M]- 768.06201 299.9
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.