CID 71587803

Cetylhydroxyproline palmitamide

Structural Information

Molecular Formula
C37H71NO4
SMILES
CCCCCCCCCCCCCCCCOC(=O)[C@@H]1C[C@H](CN1C(=O)CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C37H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-42-37(41)35-32-34(39)33-38(35)36(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,39H,3-33H2,1-2H3/t34-,35+/m1/s1
InChIKey
GOVINWHEYOSPAK-GPOMZPHUSA-N
Compound name
hexadecyl (2S,4R)-1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

272
Patents

593.5383 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.54558 258.2
[M+Na]+ 616.52752 266.5
[M-H]- 592.53102 243.9
[M+NH4]+ 611.57212 259.4
[M+K]+ 632.50146 264.6
[M+H-H2O]+ 576.53556 255.4
[M+HCOO]- 638.53650 267.1
[M+CH3COO]- 652.55215 262.8
[M+Na-2H]- 614.51297 251.8
[M]+ 593.53775 258.0
[M]- 593.53885 258.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe