CID 176313

Einecs 269-246-6

Structural Information

Molecular Formula
C29H28N10O9S2
SMILES
C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)N=NC3=C(C=C4C=C(C=CC4=C3O)NC5=NC(=NC(=N5)NCCO)NCCO)S(=O)(=O)O
InChI
InChI=1S/C29H28N10O9S2/c40-13-11-30-27-33-28(31-12-14-41)35-29(34-27)32-21-7-10-23-17(15-21)16-24(50(46,47)48)25(26(23)42)39-38-19-3-1-18(2-4-19)36-37-20-5-8-22(9-6-20)49(43,44)45/h1-10,15-16,40-42H,11-14H2,(H,43,44,45)(H,46,47,48)(H3,30,31,32,33,34,35)
InChIKey
ZMZRBDGIUSLHEX-UHFFFAOYSA-N
Compound name
7-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

724.1482 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.15548 249.4
[M+Na]+ 747.13742 256.3
[M+NH4]+ 742.18202 254.2
[M+K]+ 763.11136 251.6
[M-H]- 723.14092 248.3
[M+Na-2H]- 745.12287 269.8
[M]+ 724.14765 252.6
[M]- 724.14875 252.6
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

No patent data available for this compound.