CID 56984440

Dtxsid10890454

Structural Information

Molecular Formula
C24H24ClN9O12S3
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)NCCOCCO)Cl)NC(=O)N)N=NC3=CC4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C24H24ClN9O12S3/c25-21-30-23(27-3-5-46-6-4-35)32-24(31-21)28-13-1-2-16(17(9-13)29-22(26)36)33-34-18-11-15-12(8-20(18)49(43,44)45)7-14(47(37,38)39)10-19(15)48(40,41)42/h1-2,7-11,35H,3-6H2,(H3,26,29,36)(H,37,38,39)(H,40,41,42)(H,43,44,45)(H2,27,28,30,31,32)
InChIKey
ADKMSYZQNNCRMU-UHFFFAOYSA-N
Compound name
7-[[2-(carbamoylamino)-4-[[4-chloro-6-[2-(2-hydroxyethoxy)ethylamino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

761.0395 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.046776 240.1
[M+Na]+ 784.028718 250.0
[M-H]- 760.032224 237.6
[M+NH4]+ 779.073323 243.9
[M+K]+ 800.002658 237.9
[M+H-H2O]+ 744.036760 225.4
[M+HCOO]- 806.037701 245.3
[M+CH3COO]- 820.053351 248.8
[M+Na-2H]- 782.014166 259.8
[M]+ 761.03895142 272.4
[M]- 761.04004858 272.4
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