PubChemLite - N-[(3r,7r)-(?)-jasmonoyl]-(s)-(3?,4?)-dihydroxyphenylalanine (C21H27NO6)

Structural Information

Molecular Formula

SMILES

CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)N[C@@H](CC2=CC(=C(C=C2)O)O)C(=O)O

InChI

InChI=1S/C21H27NO6/c1-2-3-4-5-15-14(7-9-17(15)23)12-20(26)22-16(21(27)28)10-13-6-8-18(24)19(25)11-13/h3-4,6,8,11,14-16,24-25H,2,5,7,9-10,12H2,1H3,(H,22,26)(H,27,28)/b4-3-/t14-,15-,16+/m1/s1

InChIKey

QMNCIZZUXQVCBL-OFMMPJDCSA-N

Compound name

(2S)-3-(3,4-dihydroxyphenyl)-2-[[2-[(1R,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetyl]amino]propanoic 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]+	390.19112	193.3
[M+Na]+	412.17306	195.6
[M-H]-	388.17656	195.0
[M+NH4]+	407.21766	203.7
[M+K]+	428.14700	191.4
[M+H-H2O]+	372.18110	186.3
[M+HCOO]-	434.18204	208.4
[M+CH3COO]-	448.19769	217.6
[M+Na-2H]-	410.15851	186.8
[M]+	389.18329	191.7
[M]-	389.18439	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.19112

193.3

[M+Na]+

412.17306

195.6

[M-H]-

388.17656

195.0

[M+NH4]+

407.21766

203.7

[M+K]+

428.14700

191.4

[M+H-H2O]+

372.18110

186.3

[M+HCOO]-

434.18204

208.4

[M+CH3COO]-

448.19769

217.6

[M+Na-2H]-

410.15851

186.8

[M]+

389.18329

191.7

[M]-

389.18439

191.7

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

N-[(3r,7r)-(?)-jasmonoyl]-(s)-(3?,4?)-dihydroxyphenylalanine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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