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]+ 762.04678 240.1
[M+Na]+ 784.02872 250.0
[M-H]- 760.03222 237.6
[M+NH4]+ 779.07332 243.9
[M+K]+ 800.00266 237.9
[M+H-H2O]+ 744.03676 225.4
[M+HCOO]- 806.03770 245.3
[M+CH3COO]- 820.05335 248.8
[M+Na-2H]- 782.01417 259.8
[M]+ 761.03895 272.4
[M]- 761.04005 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