CID 5907479

Nsc685363

Structural Information

Molecular Formula
C23H22N2O7
SMILES
CC(=O)OCCOCN1C(=O)/C(=C/C2=CC(=CC=C2)OCC3=CC=CC=C3)/C(=O)NC1=O
InChI
InChI=1S/C23H22N2O7/c1-16(26)31-11-10-30-15-25-22(28)20(21(27)24-23(25)29)13-18-8-5-9-19(12-18)32-14-17-6-3-2-4-7-17/h2-9,12-13H,10-11,14-15H2,1H3,(H,24,27,29)/b20-13+
InChIKey
KFBYQZHPBRAGCM-DEDYPNTBSA-N
Compound name
2-[[(5E)-2,4,6-trioxo-5-[(3-phenylmethoxyphenyl)methylidene]-1,3-diazinan-1-yl]methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.1427 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.14998 201.8
[M+Na]+ 461.13192 206.6
[M-H]- 437.13542 206.6
[M+NH4]+ 456.17652 206.6
[M+K]+ 477.10586 202.0
[M+H-H2O]+ 421.13996 190.1
[M+HCOO]- 483.14090 216.9
[M+CH3COO]- 497.15655 226.0
[M+Na-2H]- 459.11737 200.2
[M]+ 438.14215 203.6
[M]- 438.14325 203.6
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.