CID 171120637

N-(3s,4s-methylene-decanoyl) histidine

Structural Information

Molecular Formula
C17H27N3O3
SMILES
CCCCCC[C@H]1C[C@H]1CC(=O)N[C@@H](CC2=CN=CN2)C(=O)O
InChI
InChI=1S/C17H27N3O3/c1-2-3-4-5-6-12-7-13(12)8-16(21)20-15(17(22)23)9-14-10-18-11-19-14/h10-13,15H,2-9H2,1H3,(H,18,19)(H,20,21)(H,22,23)/t12-,13-,15-/m0/s1
InChIKey
ARKYDJFQKOJDSU-YDHLFZDLSA-N
Compound name
(2S)-2-[[2-[(1S,2S)-2-hexylcyclopropyl]acetyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.20523 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.21251 177.8
[M+Na]+ 344.19445 182.5
[M-H]- 320.19795 179.1
[M+NH4]+ 339.23905 184.7
[M+K]+ 360.16839 176.6
[M+H-H2O]+ 304.20249 169.6
[M+HCOO]- 366.20343 194.7
[M+CH3COO]- 380.21908 208.7
[M+Na-2H]- 342.17990 175.7
[M]+ 321.20468 180.5
[M]- 321.20578 180.5
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.