PubChemLite - 1-[(5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-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]+	361.23735	185.8
[M+Na]+	383.21929	197.8
[M+NH4]+	378.26389	198.1
[M+K]+	399.19323	187.7
[M-H]-	359.22279	197.2
[M+Na-2H]-	381.20474	192.9
[M]+	360.22952	192.4
[M]-	360.23062	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.23735

185.8

[M+Na]+

383.21929

197.8

[M+NH4]+

378.26389

198.1

[M+K]+

399.19323

187.7

[M-H]-

359.22279

197.2

[M+Na-2H]-

381.20474

192.9

[M]+

360.22952

192.4

[M]-

360.23062

192.4

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-decahydronaphthalen-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

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