CID 161955

Palmitoyl glutamic acid

Structural Information

Molecular Formula
C21H39NO5
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C21H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)22-18(21(26)27)16-17-20(24)25/h18H,2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27)/t18-/m0/s1
InChIKey
KMAOMYOPEIRFLB-SFHVURJKSA-N
Compound name
(2S)-2-(hexadecanoylamino)pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

2140
Patents

385.28284 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.29012 200.2
[M+Na]+ 408.27206 202.6
[M+NH4]+ 403.31666 213.1
[M+K]+ 424.24600 212.0
[M-H]- 384.27556 205.9
[M+Na-2H]- 406.25751 195.8
[M]+ 385.28229 198.1
[M]- 385.28339 198.1
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