CID 73555326

Dtxsid80890289

Structural Information

Molecular Formula
C29H25ClN8O13S4
SMILES
CC(=O)NC1=C(C=CC(=C1)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)S(=O)(=O)CCOS(=O)(=O)O)Cl)N=NC4=CC5=C(C=CC=C5S(=O)(=O)O)C(=C4)S(=O)(=O)O
InChI
InChI=1S/C29H25ClN8O13S4/c1-16(39)31-24-14-18(7-10-23(24)38-37-19-13-22-21(26(15-19)54(45,46)47)3-2-4-25(22)53(42,43)44)33-29-35-27(30)34-28(36-29)32-17-5-8-20(9-6-17)52(40,41)12-11-51-55(48,49)50/h2-10,13-15H,11-12H2,1H3,(H,31,39)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,32,33,34,35,36)
InChIKey
VRAASBKCWKPLJE-UHFFFAOYSA-N
Compound name
3-[[2-acetamido-4-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

856.0112 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.01848 236.7
[M+Na]+ 879.00042 245.1
[M+NH4]+ 874.04502 242.0
[M+K]+ 894.97436 242.8
[M-H]- 855.00392 236.5
[M+Na-2H]- 876.98587 262.7
[M]+ 856.01065 240.2
[M]- 856.01175 240.2
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

patents stripe