CID 57925109

Zjzhuwqwxrbgfc-uhfffaoysa-l

Structural Information

Molecular Formula
C24H38N12O10S2
SMILES
C1=CC(=CC(=C1)NC2=NC(=NC(=N2)NCCS(=O)(=O)O)N(CCO)CCO)NC3=NC(=NC(=N3)NCCS(=O)(=O)O)N(CCO)CCO
InChI
InChI=1S/C24H38N12O10S2/c37-10-6-35(7-11-38)23-31-19(25-4-14-47(41,42)43)29-21(33-23)27-17-2-1-3-18(16-17)28-22-30-20(26-5-15-48(44,45)46)32-24(34-22)36(8-12-39)9-13-40/h1-3,16,37-40H,4-15H2,(H,41,42,43)(H,44,45,46)(H2,25,27,29,31,33)(H2,26,28,30,32,34)
InChIKey
QSOXXFQVKNWGBV-UHFFFAOYSA-N
Compound name
2-[[4-[bis(2-hydroxyethyl)amino]-6-[3-[[4-[bis(2-hydroxyethyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

718.22754 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.23482 245.8
[M+Na]+ 741.21676 253.4
[M+NH4]+ 736.26136 250.7
[M+K]+ 757.19070 246.9
[M-H]- 717.22026 244.4
[M+Na-2H]- 739.20221 263.5
[M]+ 718.22699 249.0
[M]- 718.22809 249.0
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