PubChemLite - Domoic acid (C15H21NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b5-3+,8-4-/t9-,10+,11-,13+/m1/s1

InChIKey

VZFRNCSOCOPNDB-AOKDLOFSSA-N

Compound name

(2S,3S,4S)-4-[(2Z,4E,6R)-6-carboxyhepta-2,4-dien-2-yl]-3-(carboxymethyl)pyrrolidine-2-carboxylic 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]+	312.14418	173.4
[M+Na]+	334.12612	175.9
[M-H]-	310.12962	169.2
[M+NH4]+	329.17072	185.0
[M+K]+	350.10006	172.8
[M+H-H2O]+	294.13416	167.8
[M+HCOO]-	356.13510	183.6
[M+CH3COO]-	370.15075	197.4
[M+Na-2H]-	332.11157	165.5
[M]+	311.13635	168.9
[M]-	311.13745	168.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

312.14418

173.4

[M+Na]+

334.12612

175.9

[M-H]-

310.12962

169.2

[M+NH4]+

329.17072

185.0

[M+K]+

350.10006

172.8

[M+H-H2O]+

294.13416

167.8

[M+HCOO]-

356.13510

183.6

[M+CH3COO]-

370.15075

197.4

[M+Na-2H]-

332.11157

165.5

[M]+

311.13635

168.9

[M]-

311.13745

168.9

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

Domoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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