CID 74934887

72854-10-5

Structural Information

Molecular Formula
C38H28N8O15S4
SMILES
C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)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)S(=O)(=O)O)[O-])[O-])S(=O)(=O)O)S(=O)(=O)O)[O-]
InChI
InChI=1S/C38H28N8O15S4/c47-44(41-31-13-21-36(22-14-31)63(53,54)55)32-17-9-30(10-18-32)43-46(49)34-16-4-26(38(24-34)65(59,60)61)2-1-25-3-15-33(23-37(25)64(56,57)58)45(48)42-29-7-5-27(6-8-29)39-40-28-11-19-35(20-12-28)62(50,51)52/h1-24H,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)
InChIKey
CAOGEAMKBJELNZ-UHFFFAOYSA-N
Compound name
oxido-[4-[[oxido-[4-[2-[4-[oxido-[4-[(4-sulfophenyl)diazenyl]phenyl]iminoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]azaniumylidene]amino]phenyl]-(4-sulfophenyl)iminoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

964.0557 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.06298 243.1
[M+Na]+ 987.04492 256.6
[M-H]- 963.04842 254.4
[M+NH4]+ 982.08952 254.2
[M+K]+ 1003.0189 247.2
[M+H-H2O]+ 947.05296 234.3
[M+HCOO]- 1009.0539 255.4
[M+CH3COO]- 1023.0696 283.1
[M+Na-2H]- 985.03037 292.0
[M]+ 964.05515 315.0
[M]- 964.05625 315.0
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.