CID 166208

71873-49-9

Structural Information

Molecular Formula
C40H28N8O12S2
SMILES
C1=CC(=CC=C1C(=O)O)N=NC2=CC=C(C=C2)N=[N+](C3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)[N+](=NC5=CC=C(C=C5)N=NC6=CC=C(C=C6)C(=O)O)[O-])S(=O)(=O)O)S(=O)(=O)O)[O-]
InChI
InChI=1S/C40H28N8O12S2/c49-39(50)27-3-9-29(10-4-27)41-43-31-13-17-33(18-14-31)45-47(53)35-21-7-25(37(23-35)61(55,56)57)1-2-26-8-22-36(24-38(26)62(58,59)60)48(54)46-34-19-15-32(16-20-34)44-42-30-11-5-28(6-12-30)40(51)52/h1-24H,(H,49,50)(H,51,52)(H,55,56,57)(H,58,59,60)
InChIKey
PRBLAQITUDMIDK-UHFFFAOYSA-N
Compound name
[4-[(4-carboxyphenyl)diazenyl]phenyl]imino-[4-[2-[4-[[4-[(4-carboxyphenyl)diazenyl]phenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

876.12683 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.13411 255.1
[M+Na]+ 899.11605 266.7
[M-H]- 875.11955 264.8
[M+NH4]+ 894.16065 264.9
[M+K]+ 915.08999 257.4
[M+H-H2O]+ 859.12409 240.6
[M+HCOO]- 921.12503 265.8
[M+CH3COO]- 935.14068 296.3
[M+Na-2H]- 897.10150 302.7
[M]+ 876.12628 323.8
[M]- 876.12738 323.8
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.