CID 176254

Dtxsid401341265

Structural Information

Molecular Formula
C33H26ClN9O17S5
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)NC3=C(C4=CC(=C(C(=C4C=C3)O)N=NC5=C(C=C(C(=C5)C)N=NC6=C(C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C33H26ClN9O17S5/c1-14-3-4-16(61(46,47)48)10-21(14)36-33-38-31(34)37-32(39-33)35-20-7-6-18-19(30(20)65(58,59)60)12-27(64(55,56)57)28(29(18)45)43-41-23-9-15(2)22(13-25(23)44)40-42-24-11-17(62(49,50)51)5-8-26(24)63(52,53)54/h3-13,44-45H,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H2,35,36,37,38,39)
InChIKey
KSNGBYCUCGCCCK-UHFFFAOYSA-N
Compound name
2-[[4-chloro-6-(2-methyl-5-sulfoanilino)-1,3,5-triazin-2-yl]amino]-6-[[4-[(2,5-disulfophenyl)diazenyl]-2-hydroxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1014.9739 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1015.9812 270.4
[M+Na]+ 1037.9631 285.3
[M-H]- 1013.9666 273.7
[M+NH4]+ 1033.0077 277.1
[M+K]+ 1053.9371 268.8
[M+H-H2O]+ 997.97116 259.5
[M+HCOO]- 1059.9721 277.8
[M+CH3COO]- 1073.9878 280.1
[M+Na-2H]- 1035.9486 290.7
[M]+ 1014.9734 309.3
[M]- 1014.9744 309.3
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.