CID 14473142

Fluorescent brightener 49, (e)-

Structural Information

Molecular Formula
C32H28N12O6S2
SMILES
C1=CC=C(C=C1)NC2=NC(=NC(=N2)N)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C32H28N12O6S2/c33-27-39-29(35-21-7-3-1-4-8-21)43-31(41-27)37-23-15-13-19(25(17-23)51(45,46)47)11-12-20-14-16-24(18-26(20)52(48,49)50)38-32-42-28(34)40-30(44-32)36-22-9-5-2-6-10-22/h1-18H,(H,45,46,47)(H,48,49,50)(H4,33,35,37,39,41,43)(H4,34,36,38,40,42,44)/b12-11+
InChIKey
GZTVYGOOILGXER-VAWYXSNFSA-N
Compound name
5-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4-amino-6-anilino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

740.1696 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.17688 253.2
[M+Na]+ 763.15882 264.9
[M-H]- 739.16232 246.9
[M+NH4]+ 758.20342 256.4
[M+K]+ 779.13276 249.9
[M+H-H2O]+ 723.16686 232.9
[M+HCOO]- 785.16780 257.4
[M+CH3COO]- 799.18345 260.4
[M+Na-2H]- 761.14427 265.9
[M]+ 740.16905 291.5
[M]- 740.17015 291.5
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