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]+ 322.212506 177.8
[M+Na]+ 344.194448 182.5
[M-H]- 320.197954 179.1
[M+NH4]+ 339.239053 184.7
[M+K]+ 360.168388 176.6
[M+H-H2O]+ 304.202490 169.6
[M+HCOO]- 366.203431 194.7
[M+CH3COO]- 380.219081 208.7
[M+Na-2H]- 342.179896 175.7
[M]+ 321.20468142 180.5
[M]- 321.20577858 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.