Orobanchyl acetate (C21H24O7)

Structural Information

Molecular Formula

SMILES

CC1=C[C@@H](OC1=O)O/C=C/2\[C@H]3[C@H](C4=C([C@@H]3OC(=O)C)CCCC4(C)C)OC2=O

InChI

InChI=1S/C21H24O7/c1-10-8-14(27-19(10)23)25-9-13-15-17(26-11(2)22)12-6-5-7-21(3,4)16(12)18(15)28-20(13)24/h8-9,14-15,17-18H,5-7H2,1-4H3/b13-9+/t14-,15-,17+,18-/m1/s1

InChIKey

DLRIUVHQJRZTMZ-PLPBJLQDSA-N

Compound name

[(3E,3aR,4R,8bR)-8,8-dimethyl-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-2-oxo-3a,4,5,6,7,8b-hexahydroindeno[1,2-b]furan-4-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]+	389.159476	187.5
[M+Na]+	411.141418	195.6
[M-H]-	387.144924	197.7
[M+NH4]+	406.186023	206.1
[M+K]+	427.115358	194.5
[M+H-H2O]+	371.149460	186.1
[M+HCOO]-	433.150401	203.0
[M+CH3COO]-	447.166051	220.6
[M+Na-2H]-	409.126866	183.9
[M]+	388.15165142	192.8
[M]-	388.15274858	192.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.159476

187.5

[M+Na]+

411.141418

195.6

[M-H]-

387.144924

197.7

[M+NH4]+

406.186023

206.1

[M+K]+

427.115358

194.5

[M+H-H2O]+

371.149460

186.1

[M+HCOO]-

433.150401

203.0

[M+CH3COO]-

447.166051

220.6

[M+Na-2H]-

409.126866

183.9

[M]+

388.15165142

192.8

[M]-

388.15274858

192.8

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

Orobanchyl acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe