(-)-ja-l-ile (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]+	324.216936	182.7
[M+Na]+	346.198878	184.6
[M-H]-	322.202384	183.4
[M+NH4]+	341.243483	197.4
[M+K]+	362.172818	182.0
[M+H-H2O]+	306.206920	176.4
[M+HCOO]-	368.207861	199.1
[M+CH3COO]-	382.223511	210.9
[M+Na-2H]-	344.184326	175.9
[M]+	323.20911142	182.0
[M]-	323.21020858	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

324.216936

182.7

[M+Na]+

346.198878

184.6

[M-H]-

322.202384

183.4

[M+NH4]+

341.243483

197.4

[M+K]+

362.172818

182.0

[M+H-H2O]+

306.206920

176.4

[M+HCOO]-

368.207861

199.1

[M+CH3COO]-

382.223511

210.9

[M+Na-2H]-

344.184326

175.9

[M]+

323.20911142

182.0

[M]-

323.21020858

182.0

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

(-)-ja-l-ile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe