CID 136180155

Dtxsid601033595

Structural Information

Molecular Formula
C27H22ClN9O11S3
SMILES
CC1=CC(=C(C=C1N=NC2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)O)N=NC3=C(C=C4C=C(C=CC4=C3O)N(C)C5=NC(=NC(=N5)N)Cl)S(=O)(=O)O
InChI
InChI=1S/C27H22ClN9O11S3/c1-12-7-18(20(38)11-17(12)33-35-19-10-15(49(40,41)42)4-6-21(19)50(43,44)45)34-36-23-22(51(46,47)48)9-13-8-14(3-5-16(13)24(23)39)37(2)27-31-25(28)30-26(29)32-27/h3-11,38-39H,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,29,30,31,32)
InChIKey
PEAJCUGYMVSOMU-UHFFFAOYSA-N
Compound name
2-[[4-[[6-[(4-amino-6-chloro-1,3,5-triazin-2-yl)-methylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-2-methylphenyl]diazenyl]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

779.02893 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.036206 245.2
[M+Na]+ 802.018148 257.7
[M-H]- 778.021654 245.0
[M+NH4]+ 797.062753 250.6
[M+K]+ 817.992088 242.8
[M+H-H2O]+ 762.026190 230.7
[M+HCOO]- 824.027131 251.9
[M+CH3COO]- 838.042781 255.1
[M+Na-2H]- 800.003596 266.6
[M]+ 779.02838142 284.2
[M]- 779.02947858 284.2
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.