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

101
Patents

353.293 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.30028 195.6
[M+Na]+ 376.28222 196.4
[M-H]- 352.28572 193.6
[M+NH4]+ 371.32682 208.1
[M+K]+ 392.25616 192.0
[M+H-H2O]+ 336.29026 187.3
[M+HCOO]- 398.29120 211.1
[M+CH3COO]- 412.30685 213.7
[M+Na-2H]- 374.26767 190.8
[M]+ 353.29245 198.9
[M]- 353.29355 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