PubChemLite - (-)-jasmonoyl-l-isoleucine (C18H29NO4)

Structural Information

Molecular Formula

SMILES

CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)O

InChI

InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6-/t12-,13+,14+,17-/m0/s1

InChIKey

IBZYPBGPOGJMBF-QRHMYKSGSA-N

Compound name

(2S,3S)-3-methyl-2-[[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]pentanoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	324.21694	182.0
[M+Na]+	346.19888	185.9
[M+NH4]+	341.24348	185.3
[M+K]+	362.17282	184.6
[M-H]-	322.20238	179.4
[M+Na-2H]-	344.18433	179.6
[M]+	323.20911	180.9
[M]-	323.21021	180.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

324.21694

182.0

[M+Na]+

346.19888

185.9

[M+NH4]+

341.24348

185.3

[M+K]+

362.17282

184.6

[M-H]-

322.20238

179.4

[M+Na-2H]-

344.18433

179.6

[M]+

323.20911

180.9

[M]-

323.21021

180.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(-)-jasmonoyl-l-isoleucine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe