CID 3043909

Brn 0737933

Structural Information

Molecular Formula
C41H68N2O7
SMILES
CCCCCCCCCCCCOCN1C(=O)C(C(=O)N(C1=O)COCCCCCCCCCCCC)(C(C)C2=CC=CC=C2)OC(=O)CC
InChI
InChI=1S/C41H68N2O7/c1-5-8-10-12-14-16-18-20-22-27-31-48-33-42-38(45)41(50-37(44)7-3,35(4)36-29-25-24-26-30-36)39(46)43(40(42)47)34-49-32-28-23-21-19-17-15-13-11-9-6-2/h24-26,29-30,35H,5-23,27-28,31-34H2,1-4H3
InChIKey
BTZUDGDNGAJRGS-UHFFFAOYSA-N
Compound name
[1,3-bis(dodecoxymethyl)-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

700.5026 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.50988 276.9
[M+Na]+ 723.49182 268.8
[M-H]- 699.49532 250.8
[M+NH4]+ 718.53642 267.0
[M+K]+ 739.46576 268.3
[M+H-H2O]+ 683.49986 264.3
[M+HCOO]- 745.50080 276.8
[M+CH3COO]- 759.51645 283.5
[M+Na-2H]- 721.47727 265.8
[M]+ 700.50205 260.4
[M]- 700.50315 260.4
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.