CID 32186

C.i. fluorescent brightener 225

Structural Information

Molecular Formula
C42H44N12O8S2
SMILES
CC1=CC=CC=C1NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)N6CCOCC6)NC7=CC=CC=C7C)S(=O)(=O)O)S(=O)(=O)O)N8CCOCC8
InChI
InChI=1S/C42H44N12O8S2/c1-27-7-3-5-9-33(27)45-39-47-37(49-41(51-39)53-17-21-61-22-18-53)43-31-15-13-29(35(25-31)63(55,56)57)11-12-30-14-16-32(26-36(30)64(58,59)60)44-38-48-40(46-34-10-6-4-8-28(34)2)52-42(50-38)54-19-23-62-24-20-54/h3-16,25-26H,17-24H2,1-2H3,(H,55,56,57)(H,58,59,60)(H2,43,45,47,49,51)(H2,44,46,48,50,52)
InChIKey
TYMDEYSBAXREMJ-UHFFFAOYSA-N
Compound name
5-[[4-(2-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2-methylanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

908.28467 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.29195 289.9
[M+Na]+ 931.27389 296.9
[M+NH4]+ 926.31849 294.3
[M+K]+ 947.24783 295.5
[M-H]- 907.27739 289.8
[M+Na-2H]- 929.25934 308.9
[M]+ 908.28412 293.1
[M]- 908.28522 293.1
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