CID 44147358

Fluorescent brightener 117

Structural Information

Molecular Formula
C28H36N12O10S2
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)N)N(CCO)CCO)S(=O)(=O)O)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)N)N(CCO)CCO)S(=O)(=O)O
InChI
InChI=1S/C28H36N12O10S2/c29-23-33-25(37-27(35-23)39(7-11-41)8-12-42)31-19-5-3-17(21(15-19)51(45,46)47)1-2-18-4-6-20(16-22(18)52(48,49)50)32-26-34-24(30)36-28(38-26)40(9-13-43)10-14-44/h1-6,15-16,41-44H,7-14H2,(H,45,46,47)(H,48,49,50)(H3,29,31,33,35,37)(H3,30,32,34,36,38)/b2-1+
InChIKey
HYBZUCILDDTPOS-OWOJBTEDSA-N
Compound name
5-[[4-amino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-amino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

764.21185 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.219126 264.3
[M+Na]+ 787.201068 271.6
[M-H]- 763.204574 256.4
[M+NH4]+ 782.245673 265.4
[M+K]+ 803.175008 258.0
[M+H-H2O]+ 747.209110 244.8
[M+HCOO]- 809.210051 266.2
[M+CH3COO]- 823.225701 269.1
[M+Na-2H]- 785.186516 276.9
[M]+ 764.21130142 293.7
[M]- 764.21239858 293.7
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.