CID 57354823

Dtxsid701115403

Structural Information

Molecular Formula
C42H36N8O12S4
SMILES
CC1=CC(=C(C=C1N=NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)N=NC4=CC(=C(C=C4C)N=NC5=CC=C(C=C5)S(=O)(=O)O)C)S(=O)(=O)O)S(=O)(=O)O)C)N=NC6=CC=C(C=C6)S(=O)(=O)O
InChI
InChI=1S/C42H36N8O12S4/c1-25-21-39(27(3)19-37(25)47-43-31-11-15-35(16-12-31)63(51,52)53)49-45-33-9-7-29(41(23-33)65(57,58)59)5-6-30-8-10-34(24-42(30)66(60,61)62)46-50-40-22-26(2)38(20-28(40)4)48-44-32-13-17-36(18-14-32)64(54,55)56/h5-24H,1-4H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)
InChIKey
SUDNYOWVYIZYQI-UHFFFAOYSA-N
Compound name
5-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[2-[4-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

972.13354 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 973.14082 299.6
[M+Na]+ 995.12276 315.1
[M-H]- 971.12626 306.6
[M+NH4]+ 990.16736 307.8
[M+K]+ 1011.0967 299.6
[M+H-H2O]+ 955.13080 285.2
[M+HCOO]- 1017.1317 307.8
[M+CH3COO]- 1031.1474 309.6
[M+Na-2H]- 993.10821 328.2
[M]+ 972.13299 348.1
[M]- 972.13409 348.1
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.