CID 139595608

Dtxsid001375351

Structural Information

Molecular Formula
C26H23ClN8O9S3
SMILES
CC(CNC1=NC(=NC(=N1)Cl)NC2=C3C(=C(C=C2)N=NC4=CC5=C(C=CC=C5S(=O)(=O)O)C(=C4)S(=O)(=O)O)C=CC=C3S(=O)(=O)O)N
InChI
InChI=1S/C26H23ClN8O9S3/c1-13(28)12-29-25-31-24(27)32-26(33-25)30-19-9-8-18(16-5-3-7-21(23(16)19)46(39,40)41)35-34-14-10-17-15(22(11-14)47(42,43)44)4-2-6-20(17)45(36,37)38/h2-11,13H,12,28H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H2,29,30,31,32,33)
InChIKey
ACVYNJMSRYBBGU-UHFFFAOYSA-N
Compound name
3-[[4-[[4-(2-aminopropylamino)-6-chloro-1,3,5-triazin-2-yl]amino]-5-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

722.0439 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.05118 234.2
[M+Na]+ 745.03312 246.8
[M-H]- 721.03662 232.8
[M+NH4]+ 740.07772 239.4
[M+K]+ 761.00706 232.6
[M+H-H2O]+ 705.04116 219.5
[M+HCOO]- 767.04210 240.9
[M+CH3COO]- 781.05775 244.5
[M+Na-2H]- 743.01857 252.3
[M]+ 722.04335 272.8
[M]- 722.04445 272.8
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.