1-[3-[(e)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]-3-[(z)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (C21H28O5)

Structural Information

Molecular Formula

SMILES

C/C=C/CC1=C(C(CC1=O)C2(C(C2(C)C)/C=C(/C)\C(=O)OC)C(=O)O)C

InChI

InChI=1S/C21H28O5/c1-7-8-9-14-13(3)15(11-16(14)22)21(19(24)25)17(20(21,4)5)10-12(2)18(23)26-6/h7-8,10,15,17H,9,11H2,1-6H3,(H,24,25)/b8-7+,12-10-

InChIKey

DBTFPZSQXAWDQM-YZDDFNNUSA-N

Compound name

1-[3-[(E)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]-3-[(Z)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-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]+	361.200936	176.7
[M+Na]+	383.182878	185.7
[M-H]-	359.186384	183.1
[M+NH4]+	378.227483	190.5
[M+K]+	399.156818	181.6
[M+H-H2O]+	343.190920	174.8
[M+HCOO]-	405.191861	193.4
[M+CH3COO]-	419.207511	217.4
[M+Na-2H]-	381.168326	173.3
[M]+	360.19311142	184.5
[M]-	360.19420858	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.200936

176.7

[M+Na]+

383.182878

185.7

[M-H]-

359.186384

183.1

[M+NH4]+

378.227483

190.5

[M+K]+

399.156818

181.6

[M+H-H2O]+

343.190920

174.8

[M+HCOO]-

405.191861

193.4

[M+CH3COO]-

419.207511

217.4

[M+Na-2H]-

381.168326

173.3

[M]+

360.19311142

184.5

[M]-

360.19420858

184.5

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

1-[3-[(e)-but-2-enyl]-2-methyl-4-oxocyclopent-2-en-1-yl]-3-[(z)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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