CID 18632633

Sodium caproyl proline

Structural Information

Molecular Formula
C15H27NO3
SMILES
CCCCCCCCCC(=O)N1CCC[C@H]1C(=O)O
InChI
InChI=1S/C15H27NO3/c1-2-3-4-5-6-7-8-11-14(17)16-12-9-10-13(16)15(18)19/h13H,2-12H2,1H3,(H,18,19)/t13-/m0/s1
InChIKey
XJCKRPACPPFSJT-ZDUSSCGKSA-N
Compound name
(2S)-1-decanoylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

146
Patents

269.1991 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.20638 169.6
[M+Na]+ 292.18832 172.7
[M-H]- 268.19182 168.9
[M+NH4]+ 287.23292 185.6
[M+K]+ 308.16226 170.3
[M+H-H2O]+ 252.19636 162.6
[M+HCOO]- 314.19730 186.2
[M+CH3COO]- 328.21295 196.7
[M+Na-2H]- 290.17377 166.7
[M]+ 269.19855 170.1
[M]- 269.19965 170.1
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