PubChemLite - Cis-(+)-12-oxo-phytodienoyl-(s)-isoleucine (C24H39NO4)

Structural Information

Molecular Formula

SMILES

CC/C=C\C[C@H]1[C@H](C=CC1=O)CCCCCCCC(=O)N[C@@H]([C@@H](C)CC)C(=O)O

InChI

InChI=1S/C24H39NO4/c1-4-6-10-14-20-19(16-17-21(20)26)13-11-8-7-9-12-15-22(27)25-23(24(28)29)18(3)5-2/h6,10,16-20,23H,4-5,7-9,11-15H2,1-3H3,(H,25,27)(H,28,29)/b10-6-/t18-,19-,20-,23-/m0/s1

InChIKey

PTOYKLKRHSDZSH-KWYIECQPSA-N

Compound name

(2S,3S)-3-methyl-2-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoylamino]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]+	406.29518	208.4
[M+Na]+	428.27712	208.6
[M-H]-	404.28062	208.3
[M+NH4]+	423.32172	219.7
[M+K]+	444.25106	204.5
[M+H-H2O]+	388.28516	201.0
[M+HCOO]-	450.28610	224.2
[M+CH3COO]-	464.30175	228.2
[M+Na-2H]-	426.26257	199.4
[M]+	405.28735	211.2
[M]-	405.28845	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.29518

208.4

[M+Na]+

428.27712

208.6

[M-H]-

404.28062

208.3

[M+NH4]+

423.32172

219.7

[M+K]+

444.25106

204.5

[M+H-H2O]+

388.28516

201.0

[M+HCOO]-

450.28610

224.2

[M+CH3COO]-

464.30175

228.2

[M+Na-2H]-

426.26257

199.4

[M]+

405.28735

211.2

[M]-

405.28845

211.2

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

Cis-(+)-12-oxo-phytodienoyl-(s)-isoleucine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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