CID 172535

Dtxsid70890076

Structural Information

Molecular Formula
C42H36N8O16S4
SMILES
CC1=CC(=C(C=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)OC)N=[N+](C3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)[N+](=NC5=C(C=C(C(=C5)C)N=NC6=CC=C(C=C6)S(=O)(=O)O)OC)[O-])S(=O)(=O)O)S(=O)(=O)O)[O-]
InChI
InChI=1S/C42H36N8O16S4/c1-25-19-37(39(65-3)23-35(25)45-43-29-9-15-33(16-10-29)67(53,54)55)47-49(51)31-13-7-27(41(21-31)69(59,60)61)5-6-28-8-14-32(22-42(28)70(62,63)64)50(52)48-38-20-26(2)36(24-40(38)66-4)46-44-30-11-17-34(18-12-30)68(56,57)58/h5-24H,1-4H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)
InChIKey
PSDDOYLCTHWSHR-UHFFFAOYSA-N
Compound name
[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-[4-[2-[4-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1036.1132 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1037.1205 270.5
[M+Na]+ 1059.1024 285.1
[M-H]- 1035.1059 281.3
[M+NH4]+ 1054.1470 281.0
[M+K]+ 1075.0764 272.4
[M+H-H2O]+ 1019.1105 260.3
[M+HCOO]- 1081.1114 281.6
[M+CH3COO]- 1095.1271 309.9
[M+Na-2H]- 1057.0879 315.3
[M]+ 1036.1127 335.6
[M]- 1036.1137 335.6
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.