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 246.3
[M+Na]+ 879.00042 259.4
[M-H]- 855.00392 246.9
[M+NH4]+ 874.04502 251.8
[M+K]+ 894.97436 243.3
[M+H-H2O]+ 839.00846 232.4
[M+HCOO]- 901.00940 253.1
[M+CH3COO]- 915.02505 256.2
[M+Na-2H]- 876.98587 264.4
[M]+ 856.01065 284.0
[M]- 856.01175 284.0
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