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 269.8
[M+Na]+ 815.23238 277.2
[M-H]- 791.23588 262.1
[M+NH4]+ 810.27698 270.9
[M+K]+ 831.20632 262.6
[M+H-H2O]+ 775.24042 250.2
[M+HCOO]- 837.24136 271.6
[M+CH3COO]- 851.25701 274.4
[M+Na-2H]- 813.21783 282.6
[M]+ 792.24261 299.2
[M]- 792.24371 299.2
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.