CID 53969

Bb 25

Structural Information

Molecular Formula
C24H36N3O3
SMILES
CC[N+](C)(CC)CCN1C(=O)C(C(=O)N(C1=O)CC2=CC=CC=C2)(CC=C)C(C)C
InChI
InChI=1S/C24H36N3O3/c1-7-15-24(19(4)5)21(28)25(16-17-27(6,8-2)9-3)23(30)26(22(24)29)18-20-13-11-10-12-14-20/h7,10-14,19H,1,8-9,15-18H2,2-6H3/q+1
InChIKey
MHGLWGWAMWCFOF-UHFFFAOYSA-N
Compound name
2-(3-benzyl-2,4,6-trioxo-5-propan-2-yl-5-prop-2-enyl-1,3-diazinan-1-yl)ethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.27567 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.28295 200.5
[M+Na]+ 437.26489 205.5
[M-H]- 413.26839 205.0
[M+NH4]+ 432.30949 210.9
[M+K]+ 453.23883 195.6
[M+H-H2O]+ 397.27293 194.3
[M+HCOO]- 459.27387 215.3
[M+CH3COO]- 473.28952 227.7
[M+Na-2H]- 435.25034 202.4
[M]+ 414.27512 201.8
[M]- 414.27622 201.8
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.