Dimoxaprostum (C21H34O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H34O6/c1-4-27-14-21(2,3)19(24)12-11-16-15(17(22)13-18(16)23)9-7-5-6-8-10-20(25)26/h5,7,11-12,15-16,18-19,23-24H,4,6,8-10,13-14H2,1-3H3,(H,25,26)/b7-5-,12-11+/t15-,16-,18-,19-/m0/s1

InChIKey

UJFDLBWYYFZXDS-LEENOTDESA-N

Compound name

(Z)-7-[(1S,2S,3S)-2-[(E,3S)-5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic 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]+	383.242806	195.5
[M+Na]+	405.224748	197.6
[M-H]-	381.228254	193.3
[M+NH4]+	400.269353	207.1
[M+K]+	421.198688	193.4
[M+H-H2O]+	365.232790	190.3
[M+HCOO]-	427.233731	207.7
[M+CH3COO]-	441.249381	214.1
[M+Na-2H]-	403.210196	189.5
[M]+	382.23498142	197.0
[M]-	382.23607858	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.242806

195.5

[M+Na]+

405.224748

197.6

[M-H]-

381.228254

193.3

[M+NH4]+

400.269353

207.1

[M+K]+

421.198688

193.4

[M+H-H2O]+

365.232790

190.3

[M+HCOO]-

427.233731

207.7

[M+CH3COO]-

441.249381

214.1

[M+Na-2H]-

403.210196

189.5

[M]+

382.23498142

197.0

[M]-

382.23607858

197.0

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

Dimoxaprostum

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe