CID 12907240

10302-79-1

Structural Information

Molecular Formula
C24H24N4O6
SMILES
CC1=CC=C(C=C1)C(=O)OCC2C(CC(O2)N3C=NC(=NC3=O)N)OC(=O)C4=CC=C(C=C4)C
InChI
InChI=1S/C24H24N4O6/c1-14-3-7-16(8-4-14)21(29)32-12-19-18(34-22(30)17-9-5-15(2)6-10-17)11-20(33-19)28-13-26-23(25)27-24(28)31/h3-10,13,18-20H,11-12H2,1-2H3,(H2,25,27,31)
InChIKey
XFWRGHFUGJXDEX-UHFFFAOYSA-N
Compound name
[5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

464.1696 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.17688 210.4
[M+Na]+ 487.15882 216.5
[M-H]- 463.16232 220.2
[M+NH4]+ 482.20342 213.5
[M+K]+ 503.13276 213.5
[M+H-H2O]+ 447.16686 198.2
[M+HCOO]- 509.16780 226.6
[M+CH3COO]- 523.18345 236.0
[M+Na-2H]- 485.14427 207.2
[M]+ 464.16905 213.2
[M]- 464.17015 213.2
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

No patent data available for this compound.