CID 135530657

137658-79-8

Structural Information

Molecular Formula
C36H45N3O4
SMILES
CCCCC(CC)COCC(COC1=CC(=C(C=C1)C2=NC(=NC(=N2)C3=C(C=C(C=C3)C)C)C4=C(C=C(C=C4)C)C)O)O
InChI
InChI=1S/C36H45N3O4/c1-7-9-10-27(8-2)20-42-21-28(40)22-43-29-13-16-32(33(41)19-29)36-38-34(30-14-11-23(3)17-25(30)5)37-35(39-36)31-15-12-24(4)18-26(31)6/h11-19,27-28,40-41H,7-10,20-22H2,1-6H3
InChIKey
WYLMGXULBMHUDT-UHFFFAOYSA-N
Compound name
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[3-(2-ethylhexoxy)-2-hydroxypropoxy]phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2797
Patents

583.341 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.34828 252.8
[M+Na]+ 606.33022 256.2
[M-H]- 582.33372 258.1
[M+NH4]+ 601.37482 250.1
[M+K]+ 622.30416 248.9
[M+H-H2O]+ 566.33826 237.9
[M+HCOO]- 628.33920 262.8
[M+CH3COO]- 642.35485 260.8
[M+Na-2H]- 604.31567 245.5
[M]+ 583.34045 258.5
[M]- 583.34155 258.5
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