CID 166274

Dtxsid30890214

Structural Information

Molecular Formula
C42H34N10O14S4
SMILES
CC1=C(C=CC(=C1)NC(=O)C=CC(=O)NC2=CC(=C(C=C2)N=NC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)C)N=NC5=C(C=C(C=C5)N=NC6=CC=C(C=C6)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C42H34N10O14S4/c1-25-21-29(7-15-35(25)49-51-37-17-9-31(23-39(37)69(61,62)63)47-45-27-3-11-33(12-4-27)67(55,56)57)43-41(53)19-20-42(54)44-30-8-16-36(26(2)22-30)50-52-38-18-10-32(24-40(38)70(64,65)66)48-46-28-5-13-34(14-6-28)68(58,59)60/h3-24H,1-2H3,(H,43,53)(H,44,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)
InChIKey
MDHZMTCJNVLAHG-UHFFFAOYSA-N
Compound name
2-[[2-methyl-4-[[4-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-4-oxobut-2-enoyl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1030.1139 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.1212 283.7
[M+Na]+ 1053.1031 292.0
[M+NH4]+ 1048.1477 290.5
[M+K]+ 1069.0771 286.8
[M-H]- 1029.1066 285.7
[M+Na-2H]- 1051.0886 313.1
[M]+ 1030.1134 289.3
[M]- 1030.1144 289.3
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.