Isodomoic acid a (C15H21NO6)

Structural Information

Molecular Formula

SMILES

C/C(=C/C/C=C(\C)/C(=O)O)/[C@H]1CN[C@@H]([C@H]1CC(=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/h4-5,10-11,13,16H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b8-4-,9-5+/t10-,11+,13-/m0/s1

InChIKey

DDAJBUQQWFXHDM-UUYKTWPLSA-N

Compound name

(2S,3S,4S)-4-[(2Z,5E)-6-carboxyhepta-2,5-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]+	312.144176	173.4
[M+Na]+	334.126118	175.9
[M-H]-	310.129624	169.2
[M+NH4]+	329.170723	185.0
[M+K]+	350.100058	172.8
[M+H-H2O]+	294.134160	167.8
[M+HCOO]-	356.135101	183.6
[M+CH3COO]-	370.150751	197.4
[M+Na-2H]-	332.111566	165.5
[M]+	311.13635142	168.9
[M]-	311.13744858	168.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

312.144176

173.4

[M+Na]+

334.126118

175.9

[M-H]-

310.129624

169.2

[M+NH4]+

329.170723

185.0

[M+K]+

350.100058

172.8

[M+H-H2O]+

294.134160

167.8

[M+HCOO]-

356.135101

183.6

[M+CH3COO]-

370.150751

197.4

[M+Na-2H]-

332.111566

165.5

[M]+

311.13635142

168.9

[M]-

311.13744858

168.9

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

Isodomoic acid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe