CID 6444670

15208-16-9

Structural Information

Molecular Formula
C30H40N12O10S2
SMILES
CNC1=NC(=NC(=N1)N(CCO)CCO)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC)N(CCO)CCO)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C30H40N12O10S2/c1-31-25-35-27(39-29(37-25)41(9-13-43)10-14-44)33-21-7-5-19(23(17-21)53(47,48)49)3-4-20-6-8-22(18-24(20)54(50,51)52)34-28-36-26(32-2)38-30(40-28)42(11-15-45)12-16-46/h3-8,17-18,43-46H,9-16H2,1-2H3,(H,47,48,49)(H,50,51,52)(H2,31,33,35,37,39)(H2,32,34,36,38,40)/b4-3+
InChIKey
UOUOYXKZSNHRPC-ONEGZZNKSA-N
Compound name
5-[[4-[bis(2-hydroxyethyl)amino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

792.24316 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.25044 258.2
[M+Na]+ 815.23238 266.2
[M+NH4]+ 810.27698 263.6
[M+K]+ 831.20632 260.5
[M-H]- 791.23588 257.8
[M+Na-2H]- 813.21783 277.9
[M]+ 792.24261 262.1
[M]- 792.24371 262.1
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.