CID 176254

68133-81-3

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 250.8
[M+Na]+ 1037.9631 259.5
[M+NH4]+ 1033.0077 256.8
[M+K]+ 1053.9371 258.3
[M-H]- 1013.9666 252.1
[M+Na-2H]- 1035.9486 279.0
[M]+ 1014.9734 255.3
[M]- 1014.9744 255.3
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.