CID 163433

72797-19-4

Structural Information

Molecular Formula
C27H34Cl2N6O6S2
SMILES
CCCCN(CCCC)C1=NC(=C(C(=N1)NCCC2=CC=C(C=C2)S(=O)(=O)O)N=NC3=CC(=C(C=C3Cl)S(=O)(=O)O)Cl)C
InChI
InChI=1S/C27H34Cl2N6O6S2/c1-4-6-14-35(15-7-5-2)27-31-18(3)25(34-33-23-16-22(29)24(17-21(23)28)43(39,40)41)26(32-27)30-13-12-19-8-10-20(11-9-19)42(36,37)38/h8-11,16-17H,4-7,12-15H2,1-3H3,(H,30,31,32)(H,36,37,38)(H,39,40,41)
InChIKey
YAGUHXZPUOGJBG-UHFFFAOYSA-N
Compound name
2,5-dichloro-4-[[2-(dibutylamino)-4-methyl-6-[2-(4-sulfophenyl)ethylamino]pyrimidin-5-yl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

672.1358 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.14308 249.9
[M+Na]+ 695.12502 253.9
[M-H]- 671.12852 257.0
[M+NH4]+ 690.16962 248.7
[M+K]+ 711.09896 247.1
[M+H-H2O]+ 655.13306 240.2
[M+HCOO]- 717.13400 251.9
[M+CH3COO]- 731.14965 275.6
[M+Na-2H]- 693.11047 252.7
[M]+ 672.13525 261.7
[M]- 672.13635 261.7
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.