CID 6454871

Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis(5-((2,6-diamino-3-methyl-5-((4-sulfophenyl)azo)phenyl)azo)-, tetralithium salt

Structural Information

Molecular Formula
C40H36N12O12S4
SMILES
CC1=CC(=C(C(=C1N)N=NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)N=NC4=C(C(=CC(=C4N)N=NC5=CC=C(C=C5)S(=O)(=O)O)C)N)S(=O)(=O)O)S(=O)(=O)O)N)N=NC6=CC=C(C=C6)S(=O)(=O)O
InChI
InChI=1S/C40H36N12O12S4/c1-21-17-31(49-45-25-9-13-29(14-10-25)65(53,54)55)37(43)39(35(21)41)51-47-27-7-5-23(33(19-27)67(59,60)61)3-4-24-6-8-28(20-34(24)68(62,63)64)48-52-40-36(42)22(2)18-32(38(40)44)50-46-26-11-15-30(16-12-26)66(56,57)58/h3-20H,41-44H2,1-2H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/b4-3+,49-45?,50-46?,51-47?,52-48?
InChIKey
ATDZRWTWXHONBP-QYOWTDMISA-N
Compound name
5-[[2,6-diamino-3-methyl-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[4-[[2,6-diamino-3-methyl-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1004.1459 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1005.1532 316.4
[M+Na]+ 1027.1351 330.0
[M-H]- 1003.1386 322.8
[M+NH4]+ 1022.1797 324.2
[M+K]+ 1043.1091 320.2
[M+H-H2O]+ 987.14316 302.1
[M+HCOO]- 1049.1441 323.5
[M+CH3COO]- 1063.1598 324.7
[M+Na-2H]- 1025.1206 349.9
[M]+ 1004.1454 365.1
[M]- 1004.1464 365.1
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.