5-hydroxy-1-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1h-naphthalen-1-yl)methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (C22H32O5)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC(=C)C(C2(CCC1O)C)CC34C(O3)C(C(=CC4=O)CO)O)C

InChI

InChI=1S/C22H32O5/c1-12-5-6-15-20(2,3)16(24)7-8-21(15,4)14(12)10-22-17(25)9-13(11-23)18(26)19(22)27-22/h9,14-16,18-19,23-24,26H,1,5-8,10-11H2,2-4H3

InChIKey

ZJIGIRXWBMNWPJ-UHFFFAOYSA-N

Compound name

5-hydroxy-1-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-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]+	377.232256	187.9
[M+Na]+	399.214198	196.1
[M-H]-	375.217704	192.8
[M+NH4]+	394.258803	200.4
[M+K]+	415.188138	193.4
[M+H-H2O]+	359.222240	183.9
[M+HCOO]-	421.223181	193.1
[M+CH3COO]-	435.238831	218.2
[M+Na-2H]-	397.199646	189.3
[M]+	376.22443142	188.7
[M]-	376.22552858	188.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

377.232256

187.9

[M+Na]+

399.214198

196.1

[M-H]-

375.217704

192.8

[M+NH4]+

394.258803

200.4

[M+K]+

415.188138

193.4

[M+H-H2O]+

359.222240

183.9

[M+HCOO]-

421.223181

193.1

[M+CH3COO]-

435.238831

218.2

[M+Na-2H]-

397.199646

189.3

[M]+

376.22443142

188.7

[M]-

376.22552858

188.7

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

5-hydroxy-1-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1h-naphthalen-1-yl)methyl]-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