CID 13765581

Dtxsid601388209

Structural Information

Molecular Formula
C30H22ClN9O12S4
SMILES
CC1=CC(=C(C=C1S(=O)(=O)O)N=NC2=C3C=C(C=CC3=C(C=C2)N=NC4=C5C=C(C=CC5=C(C=C4)NC6=NC(=NC(=N6)N)Cl)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C30H22ClN9O12S4/c1-14-10-27(56(50,51)52)25(13-26(14)55(47,48)49)40-39-24-9-8-22(18-5-3-16(12-20(18)24)54(44,45)46)37-38-23-7-6-21(33-30-35-28(31)34-29(32)36-30)17-4-2-15(11-19(17)23)53(41,42)43/h2-13H,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H3,32,33,34,35,36)
InChIKey
CRIKGJGUWAGUPK-UHFFFAOYSA-N
Compound name
2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-methylbenzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

862.9959 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.00318 254.6
[M+Na]+ 885.98512 269.3
[M-H]- 861.98862 255.8
[M+NH4]+ 881.02972 261.0
[M+K]+ 901.95906 253.4
[M+H-H2O]+ 845.99316 241.8
[M+HCOO]- 907.99410 262.1
[M+CH3COO]- 922.00975 265.0
[M+Na-2H]- 883.97057 273.5
[M]+ 862.99535 296.6
[M]- 862.99645 296.6
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

patents stripe