1-[(5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-1-yl)methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one (C22H30O5)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC(=C)C(C2(CCC1=O)C)CC34C(O3)C(C(=CC4=O)CO)O)C

InChI

InChI=1S/C22H30O5/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/h9,14-15,18-19,23,26H,1,5-8,10-11H2,2-4H3

InChIKey

ZJZYSAJQOPJREK-UHFFFAOYSA-N

Compound name

1-[(5,5,8a-trimethyl-2-methylidene-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-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]+	375.216596	187.2
[M+Na]+	397.198538	196.1
[M-H]-	373.202044	193.4
[M+NH4]+	392.243143	200.3
[M+K]+	413.172478	193.6
[M+H-H2O]+	357.206580	182.9
[M+HCOO]-	419.207521	194.1
[M+CH3COO]-	433.223171	219.6
[M+Na-2H]-	395.183986	188.9
[M]+	374.20877142	188.9
[M]-	374.20986858	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.216596

187.2

[M+Na]+

397.198538

196.1

[M-H]-

373.202044

193.4

[M+NH4]+

392.243143

200.3

[M+K]+

413.172478

193.6

[M+H-H2O]+

357.206580

182.9

[M+HCOO]-

419.207521

194.1

[M+CH3COO]-

433.223171

219.6

[M+Na-2H]-

395.183986

188.9

[M]+

374.20877142

188.9

[M]-

374.20986858

188.9

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-6-oxo-1,3,4,4a,7,8-hexahydronaphthalen-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