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 259.8
[M+Na]+ 747.13742 269.4
[M-H]- 723.14092 255.9
[M+NH4]+ 742.18202 263.2
[M+K]+ 763.11136 258.6
[M+H-H2O]+ 707.14546 242.0
[M+HCOO]- 769.14640 264.2
[M+CH3COO]- 783.16205 267.2
[M+Na-2H]- 745.12287 279.7
[M]+ 724.14765 294.4
[M]- 724.14875 294.4
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

No patent data available for this compound.