CID 174319

83567-04-8

Structural Information

Molecular Formula
C30H28ClN7O14S4
SMILES
CCN(C1=CC(=CC=C1)S(=O)(=O)CCOS(=O)(=O)O)C2=NC(=NC(=N2)NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=C(C=C(C=C5)OC)S(=O)(=O)O)S(=O)(=O)O)Cl
InChI
InChI=1S/C30H28ClN7O14S4/c1-3-38(19-5-4-6-21(15-19)53(40,41)12-11-52-56(48,49)50)30-34-28(31)33-29(35-30)32-18-7-9-22-17(13-18)14-25(55(45,46)47)26(27(22)39)37-36-23-10-8-20(51-2)16-24(23)54(42,43)44/h4-10,13-16,39H,3,11-12H2,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,32,33,34,35)
InChIKey
IOYDGOYOLQJBGM-UHFFFAOYSA-N
Compound name
7-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

873.02655 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 874.03383 241.2
[M+Na]+ 896.01577 249.4
[M+NH4]+ 891.06037 246.1
[M+K]+ 911.98971 247.6
[M-H]- 872.01927 240.8
[M+Na-2H]- 894.00122 267.0
[M]+ 873.02600 244.4
[M]- 873.02710 244.4
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