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]+ 326.232576 183.9
[M+Na]+ 348.214518 185.4
[M-H]- 324.218024 184.5
[M+NH4]+ 343.259123 198.5
[M+K]+ 364.188458 183.4
[M+H-H2O]+ 308.222560 177.5
[M+HCOO]- 370.223501 200.1
[M+CH3COO]- 384.239151 212.4
[M+Na-2H]- 346.199966 177.1
[M]+ 325.22475142 184.0
[M]- 325.22584858 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.