CID 3043908

Brn 0735775

Structural Information

Molecular Formula
C31H32N2O7
SMILES
CCC(=O)OC1(C(=O)N(C(=O)N(C1=O)COCC2=CC=CC=C2)COCC3=CC=CC=C3)C(C)C4=CC=CC=C4
InChI
InChI=1S/C31H32N2O7/c1-3-27(34)40-31(23(2)26-17-11-6-12-18-26)28(35)32(21-38-19-24-13-7-4-8-14-24)30(37)33(29(31)36)22-39-20-25-15-9-5-10-16-25/h4-18,23H,3,19-22H2,1-2H3
InChIKey
QZOOEJVRLCDAOB-UHFFFAOYSA-N
Compound name
[2,4,6-trioxo-5-(1-phenylethyl)-1,3-bis(phenylmethoxymethyl)-1,3-diazinan-5-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.22095 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.22823 231.5
[M+Na]+ 567.21017 234.2
[M-H]- 543.21367 239.8
[M+NH4]+ 562.25477 233.6
[M+K]+ 583.18411 230.6
[M+H-H2O]+ 527.21821 217.2
[M+HCOO]- 589.21915 244.9
[M+CH3COO]- 603.23480 248.8
[M+Na-2H]- 565.19562 228.7
[M]+ 544.22040 235.0
[M]- 544.22150 235.0
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.