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

12
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 257.0
[M+Na]+ 741.21676 262.3
[M-H]- 717.22026 247.0
[M+NH4]+ 736.26136 256.8
[M+K]+ 757.19070 249.8
[M+H-H2O]+ 701.22480 237.7
[M+HCOO]- 763.22574 257.8
[M+CH3COO]- 777.24139 260.9
[M+Na-2H]- 739.20221 267.7
[M]+ 718.22699 280.9
[M]- 718.22809 280.9
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