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

27
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 261.0
[M+Na]+ 931.27389 270.8
[M-H]- 907.27739 252.5
[M+NH4]+ 926.31849 262.9
[M+K]+ 947.24783 254.0
[M+H-H2O]+ 891.28193 243.5
[M+HCOO]- 953.28287 263.8
[M+CH3COO]- 967.29852 266.7
[M+Na-2H]- 929.25934 271.0
[M]+ 908.28412 294.5
[M]- 908.28522 294.5
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