CID 25190954

N-[(3r,7r)-(?)-(9,10)-dihydrojasmonoyl]-(s)-isoleucine

Structural Information

Molecular Formula
C18H31NO4
SMILES
CCCCC[C@@H]1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)O
InChI
InChI=1S/C18H31NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h12-14,17H,4-11H2,1-3H3,(H,19,21)(H,22,23)/t12-,13+,14+,17-/m0/s1
InChIKey
CEONHUOPPCKWAP-CFAJVAMVSA-N
Compound name
(2S,3S)-3-methyl-2-[[2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.2253 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.23258 183.9
[M+Na]+ 348.21452 185.4
[M-H]- 324.21802 184.5
[M+NH4]+ 343.25912 198.5
[M+K]+ 364.18846 183.4
[M+H-H2O]+ 308.22256 177.5
[M+HCOO]- 370.22350 200.1
[M+CH3COO]- 384.23915 212.4
[M+Na-2H]- 346.19997 177.1
[M]+ 325.22475 184.0
[M]- 325.22585 184.0
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

No patent data available for this compound.