[(4e,6e,10r,11s,14r)-11-hydroxy-7-isopropyl-4,10-dimethyl-15-oxabicyclo[8.4.1]pentadeca-4,6-dien-14-yl] acetate (C21H34O4)

Structural Information

Molecular Formula

SMILES

C/C/1=C\C=C(/CC[C@@]2([C@H](CC[C@H](C(O2)CC1)OC(=O)C)O)C)\C(C)C

InChI

InChI=1S/C21H34O4/c1-14(2)17-8-6-15(3)7-9-19-18(24-16(4)22)10-11-20(23)21(5,25-19)13-12-17/h6,8,14,18-20,23H,7,9-13H2,1-5H3/b15-6+,17-8+/t18-,19?,20+,21-/m1/s1

InChIKey

WBISCKUUNCFNRQ-JGXDDBSASA-N

Compound name

[(1R,4E,6E,11R,14S)-14-hydroxy-1,7-dimethyl-4-propan-2-yl-15-oxabicyclo[8.4.1]pentadeca-4,6-dien-11-yl] acetate

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]+	351.252976	179.9
[M+Na]+	373.234918	182.7
[M-H]-	349.238424	180.6
[M+NH4]+	368.279523	191.7
[M+K]+	389.208858	185.8
[M+H-H2O]+	333.242960	178.9
[M+HCOO]-	395.243901	190.0
[M+CH3COO]-	409.259551	210.6
[M+Na-2H]-	371.220366	178.6
[M]+	350.24515142	174.8
[M]-	350.24624858	174.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.252976

179.9

[M+Na]+

373.234918

182.7

[M-H]-

349.238424

180.6

[M+NH4]+

368.279523

191.7

[M+K]+

389.208858

185.8

[M+H-H2O]+

333.242960

178.9

[M+HCOO]-

395.243901

190.0

[M+CH3COO]-

409.259551

210.6

[M+Na-2H]-

371.220366

178.6

[M]+

350.24515142

174.8

[M]-

350.24624858

174.8

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

[(4e,6e,10r,11s,14r)-11-hydroxy-7-isopropyl-4,10-dimethyl-15-oxabicyclo[8.4.1]pentadeca-4,6-dien-14-yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe