PubChemLite - Isodomoate 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]+	312.14418	173.9
[M+Na]+	334.12612	176.5
[M+NH4]+	329.17072	174.8
[M+K]+	350.10006	178.7
[M-H]-	310.12962	167.3
[M+Na-2H]-	332.11157	169.0
[M]+	311.13635	171.2
[M]-	311.13745	171.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

312.14418

173.9

[M+Na]+

334.12612

176.5

[M+NH4]+

329.17072

174.8

[M+K]+

350.10006

178.7

[M-H]-

310.12962

167.3

[M+Na-2H]-

332.11157

169.0

[M]+

311.13635

171.2

[M]-

311.13745

171.2

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

Isodomoate a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe