CID 152252

N-stearoylhistidine

Structural Information

Molecular Formula
C24H43N3O3
SMILES
CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O
InChI
InChI=1S/C24H43N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-22(24(29)30)18-21-19-25-20-26-21/h19-20,22H,2-18H2,1H3,(H,25,26)(H,27,28)(H,29,30)/t22-/m0/s1
InChIKey
FGJOQQQRZNFKBP-QFIPXVFZSA-N
Compound name
(2S)-3-(1H-imidazol-5-yl)-2-(octadecanoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

32
Patents

421.33044 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.33772 212.7
[M+Na]+ 444.31966 211.2
[M-H]- 420.32316 208.0
[M+NH4]+ 439.36426 219.7
[M+K]+ 460.29360 206.1
[M+H-H2O]+ 404.32770 202.5
[M+HCOO]- 466.32864 226.4
[M+CH3COO]- 480.34429 227.3
[M+Na-2H]- 442.30511 206.9
[M]+ 421.32989 216.0
[M]- 421.33099 216.0
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