CID 18654323

Cetyl pca

Structural Information

Molecular Formula
C21H39NO3
SMILES
CCCCCCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1
InChI
InChI=1S/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-21(24)19-16-17-20(23)22-19/h19H,2-18H2,1H3,(H,22,23)/t19-/m0/s1
InChIKey
BJXKLGPZWDKIHU-IBGZPJMESA-N
Compound name
hexadecyl (2S)-5-oxopyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

239
Patents

353.293 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.300276 195.6
[M+Na]+ 376.282218 196.4
[M-H]- 352.285724 193.6
[M+NH4]+ 371.326823 208.1
[M+K]+ 392.256158 192.0
[M+H-H2O]+ 336.290260 187.3
[M+HCOO]- 398.291201 211.1
[M+CH3COO]- 412.306851 213.7
[M+Na-2H]- 374.267666 190.8
[M]+ 353.29245142 198.9
[M]- 353.29354858 198.9
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