CID 14993927

Palmitoyl isoleucine

Structural Information

Molecular Formula
C22H43NO3
SMILES
CCCCCCCCCCCCCCCC(=O)N[C@@H]([C@@H](C)CC)C(=O)O
InChI
InChI=1S/C22H43NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-20(24)23-21(22(25)26)19(3)5-2/h19,21H,4-18H2,1-3H3,(H,23,24)(H,25,26)/t19-,21-/m0/s1
InChIKey
NGYZAEAXQQNUBZ-FPOVZHCZSA-N
Compound name
(2S,3S)-2-(hexadecanoylamino)-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

223
Patents

369.32428 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.33156 204.1
[M+Na]+ 392.31350 203.0
[M-H]- 368.31700 200.1
[M+NH4]+ 387.35810 211.4
[M+K]+ 408.28744 200.0
[M+H-H2O]+ 352.32154 196.5
[M+HCOO]- 414.32248 212.6
[M+CH3COO]- 428.33813 224.1
[M+Na-2H]- 390.29895 197.4
[M]+ 369.32373 208.9
[M]- 369.32483 208.9
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