1-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1h-naphthalen-1-yl)methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (C22H32O4)

Structural Information

Molecular Formula

SMILES

CC1(CCCC2(C1CCC(=C)C2CC34C(O3)C(C(=CC4=O)CO)O)C)C

InChI

InChI=1S/C22H32O4/c1-13-6-7-16-20(2,3)8-5-9-21(16,4)15(13)11-22-17(24)10-14(12-23)18(25)19(22)26-22/h10,15-16,18-19,23,25H,1,5-9,11-12H2,2-4H3

InChIKey

OOIYDCZXWGFDDL-UHFFFAOYSA-N

Compound name

1-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

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]+	361.237346	185.8
[M+Na]+	383.219288	193.7
[M-H]-	359.222794	191.7
[M+NH4]+	378.263893	199.4
[M+K]+	399.193228	191.3
[M+H-H2O]+	343.227330	181.0
[M+HCOO]-	405.228271	192.5
[M+CH3COO]-	419.243921	216.7
[M+Na-2H]-	381.204736	187.6
[M]+	360.22952142	186.1
[M]-	360.23061858	186.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.237346

185.8

[M+Na]+

383.219288

193.7

[M-H]-

359.222794

191.7

[M+NH4]+

378.263893

199.4

[M+K]+

399.193228

191.3

[M+H-H2O]+

343.227330

181.0

[M+HCOO]-

405.228271

192.5

[M+CH3COO]-

419.243921

216.7

[M+Na-2H]-

381.204736

187.6

[M]+

360.22952142

186.1

[M]-

360.23061858

186.1

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

1-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1h-naphthalen-1-yl)methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe