CID 173784

61183-76-4

Structural Information

Molecular Formula
C36H71N3O6
SMILES
CCCCCCCN(C)C(=O)COCC(CC)(COCC(=O)N(C)CCCCCCC)COCC(=O)N(C)CCCCCCC
InChI
InChI=1S/C36H71N3O6/c1-8-12-15-18-21-24-37(5)33(40)27-43-30-36(11-4,31-44-28-34(41)38(6)25-22-19-16-13-9-2)32-45-29-35(42)39(7)26-23-20-17-14-10-3/h8-32H2,1-7H3
InChIKey
PMECOBBGCPFYPP-UHFFFAOYSA-N
Compound name
2-[2,2-bis[[2-[heptyl(methyl)amino]-2-oxoethoxy]methyl]butoxy]-N-heptyl-N-methylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

117
Patents

641.5343 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.541576 274.2
[M+Na]+ 664.523518 287.0
[M-H]- 640.527024 276.9
[M+NH4]+ 659.568123 289.8
[M+K]+ 680.497458 287.9
[M+H-H2O]+ 624.531560 276.2
[M+HCOO]- 686.532501 271.2
[M+CH3COO]- 700.548151 288.4
[M+Na-2H]- 662.508966 261.7
[M]+ 641.53375142 273.9
[M]- 641.53484858 273.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe