CID 163477

65180-72-5

Structural Information

Molecular Formula
C27H28Cl3N7O14S5
SMILES
C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)Cl)N(CCS(=O)(=O)CCCl)CCS(=O)(=O)CCCl)O)S(=O)(=O)O
InChI
InChI=1S/C27H28Cl3N7O14S5/c28-5-9-52(39,40)11-7-37(8-12-53(41,42)10-6-29)27-33-25(30)32-26(34-27)31-19-15-17(54(43,44)45)13-16-14-21(56(49,50)51)23(24(38)22(16)19)36-35-18-3-1-2-4-20(18)55(46,47)48/h1-4,13-15,38H,5-12H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,31,32,33,34)
InChIKey
JHSIYALQMGEVKS-UHFFFAOYSA-N
Compound name
5-[[4-[bis[2-(2-chloroethylsulfonyl)ethyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

938.93634 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 939.94362 216.4
[M+Na]+ 961.92556 230.1
[M-H]- 937.92906 217.9
[M+NH4]+ 956.97016 222.4
[M+K]+ 977.89950 213.6
[M+H-H2O]+ 921.93360 207.1
[M+HCOO]- 983.93454 224.4
[M+CH3COO]- 997.95019 228.1
[M+Na-2H]- 959.91101 235.9
[M]+ 938.93579 249.7
[M]- 938.93689 249.7
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

patents stripe