CID 18654320

2-octyldodecyl 5-oxo-l-prolinate

Structural Information

Molecular Formula
C25H47NO3
SMILES
CCCCCCCCCCC(CCCCCCCC)COC(=O)[C@@H]1CCC(=O)N1
InChI
InChI=1S/C25H47NO3/c1-3-5-7-9-11-12-14-16-18-22(17-15-13-10-8-6-4-2)21-29-25(28)23-19-20-24(27)26-23/h22-23H,3-21H2,1-2H3,(H,26,27)/t22?,23-/m0/s1
InChIKey
HQWLBRJUMWPIOA-WCSIJFPASA-N
Compound name
2-octyldodecyl (2S)-5-oxopyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

178
Patents

409.3556 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.36288 213.8
[M+Na]+ 432.34482 212.6
[M-H]- 408.34832 211.1
[M+NH4]+ 427.38942 223.9
[M+K]+ 448.31876 207.7
[M+H-H2O]+ 392.35286 204.9
[M+HCOO]- 454.35380 226.9
[M+CH3COO]- 468.36945 226.2
[M+Na-2H]- 430.33027 205.7
[M]+ 409.35505 217.8
[M]- 409.35615 217.8
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