CID 11969499

Dtxsid601337894

Structural Information

Molecular Formula
C30H26ClN11O13S4
SMILES
CC1=CC(=C(C=C1N=NC2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)C)N=NC3=C(C=C(C=C3)NC4=NC(=NC(=N4)Cl)NC5=C(C=CC(=C5)S(=O)(=O)O)S(=O)(=O)O)NC(=O)N
InChI
InChI=1S/C30H26ClN11O13S4/c1-14-10-21(41-42-24-13-18(57(47,48)49)5-8-26(24)59(53,54)55)15(2)9-20(14)40-39-19-6-3-16(11-22(19)34-28(32)43)33-29-36-27(31)37-30(38-29)35-23-12-17(56(44,45)46)4-7-25(23)58(50,51)52/h3-13H,1-2H3,(H3,32,34,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H2,33,35,36,37,38)
InChIKey
GVKSSODMQKMQRD-UHFFFAOYSA-N
Compound name
2-[[4-[3-(carbamoylamino)-4-[[4-[(2,5-disulfophenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

911.0283 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 912.03558 241.3
[M+Na]+ 934.01752 250.0
[M+NH4]+ 929.06212 247.7
[M+K]+ 949.99146 246.9
[M-H]- 910.02102 242.3
[M+Na-2H]- 932.00297 269.3
[M]+ 911.02775 246.0
[M]- 911.02885 246.0
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.