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

53
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.