CID 111342

Dimethyl n-stearyl-l-aspartate

Structural Information

Molecular Formula
C24H47NO4
SMILES
CCCCCCCCCCCCCCCCCCNC(CC(=O)OC)C(=O)OC
InChI
InChI=1S/C24H47NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-22(24(27)29-3)21-23(26)28-2/h22,25H,4-21H2,1-3H3
InChIKey
GMXCEYLGVZDMKZ-UHFFFAOYSA-N
Compound name
dimethyl 2-(octadecylamino)butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

413.3505 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.35778 214.8
[M+Na]+ 436.33972 213.5
[M-H]- 412.34322 213.9
[M+NH4]+ 431.38432 224.4
[M+K]+ 452.31366 210.9
[M+H-H2O]+ 396.34776 206.2
[M+HCOO]- 458.34870 227.6
[M+CH3COO]- 472.36435 232.8
[M+Na-2H]- 434.32517 209.0
[M]+ 413.34995 220.7
[M]- 413.35105 220.7
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

patents stripe