CID 136173325

204848-45-3

Structural Information

Molecular Formula
C44H43N3O4
SMILES
CC(C)CCCCCOC(=O)C(C)OC1=CC(=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)C4=CC=CC=C4)C5=CC=C(C=C5)C6=CC=CC=C6)O
InChI
InChI=1S/C44H43N3O4/c1-30(2)13-7-6-12-28-50-44(49)31(3)51-38-26-27-39(40(48)29-38)43-46-41(36-22-18-34(19-23-36)32-14-8-4-9-15-32)45-42(47-43)37-24-20-35(21-25-37)33-16-10-5-11-17-33/h4-5,8-11,14-27,29-31,48H,6-7,12-13,28H2,1-3H3
InChIKey
PKMUFPSSPIYKPU-UHFFFAOYSA-N
Compound name
6-methylheptyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

172
Patents

677.3254 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.33268 274.3
[M+Na]+ 700.31462 292.7
[M+NH4]+ 695.35922 278.2
[M+K]+ 716.28856 281.2
[M-H]- 676.31812 285.1
[M+Na-2H]- 698.30007 286.9
[M]+ 677.32485 280.3
[M]- 677.32595 280.3
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