CID 3043907

56353-70-9

Structural Information

Molecular Formula
C25H36N2O7
SMILES
CCCCOCN1C(=O)C(C(=O)N(C1=O)COCCCC)(C(C)C2=CC=CC=C2)OC(=O)CC
InChI
InChI=1S/C25H36N2O7/c1-5-8-15-32-17-26-22(29)25(34-21(28)7-3,19(4)20-13-11-10-12-14-20)23(30)27(24(26)31)18-33-16-9-6-2/h10-14,19H,5-9,15-18H2,1-4H3
InChIKey
HVKISTQCZSBXIH-UHFFFAOYSA-N
Compound name
[1,3-bis(butoxymethyl)-2,4,6-trioxo-5-(1-phenylethyl)-1,3-diazinan-5-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.25226 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.25954 212.0
[M+Na]+ 499.24148 215.7
[M-H]- 475.24498 214.4
[M+NH4]+ 494.28608 218.8
[M+K]+ 515.21542 213.7
[M+H-H2O]+ 459.24952 202.2
[M+HCOO]- 521.25046 225.7
[M+CH3COO]- 535.26611 239.1
[M+Na-2H]- 497.22693 208.3
[M]+ 476.25171 220.0
[M]- 476.25281 220.0
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.