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 266.4
[M+Na]+ 934.01752 279.3
[M-H]- 910.02102 268.2
[M+NH4]+ 929.06212 272.4
[M+K]+ 949.99146 265.0
[M+H-H2O]+ 894.02556 252.1
[M+HCOO]- 956.02650 273.0
[M+CH3COO]- 970.04215 275.5
[M+Na-2H]- 932.00297 290.2
[M]+ 911.02775 307.9
[M]- 911.02885 307.9
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.