CID 52922071

N-palmitoyl-l-glutamine

Structural Information

Molecular Formula
C21H40N2O4
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N)C(=O)O
InChI
InChI=1S/C21H40N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)23-18(21(26)27)16-17-19(22)24/h18H,2-17H2,1H3,(H2,22,24)(H,23,25)(H,26,27)/t18-/m0/s1
InChIKey
KCXYSRAVPMMHKU-SFHVURJKSA-N
Compound name
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

384.2988 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.30608 203.6
[M+Na]+ 407.28802 202.1
[M-H]- 383.29152 199.2
[M+NH4]+ 402.33262 209.8
[M+K]+ 423.26196 199.3
[M+H-H2O]+ 367.29606 195.4
[M+HCOO]- 429.29700 210.3
[M+CH3COO]- 443.31265 227.0
[M+Na-2H]- 405.27347 196.9
[M]+ 384.29825 206.8
[M]- 384.29935 206.8
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