(1s,4ar,5s)-5-[(e)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2h-naphthalene-1-carboxylic acid (C21H32O4)

Structural Information

Molecular Formula

SMILES

C/C(=C\C(=O)OC)/CC[C@H]1C(=C)CCC2[C@@]1(CCC[C@]2(C)C(=O)O)C

InChI

InChI=1S/C21H32O4/c1-14(13-18(22)25-5)7-9-16-15(2)8-10-17-20(16,3)11-6-12-21(17,4)19(23)24/h13,16-17H,2,6-12H2,1,3-5H3,(H,23,24)/b14-13+/t16-,17?,20+,21-/m0/s1

InChIKey

AKIRMBMADXTLAC-BMXXHOQXSA-N

Compound name

(1S,4aR,5S)-5-[(E)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

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]+	349.237346	183.7
[M+Na]+	371.219288	186.9
[M-H]-	347.222794	184.8
[M+NH4]+	366.263893	201.1
[M+K]+	387.193228	183.7
[M+H-H2O]+	331.227330	179.3
[M+HCOO]-	393.228271	193.7
[M+CH3COO]-	407.243921	213.3
[M+Na-2H]-	369.204736	181.0
[M]+	348.22952142	180.6
[M]-	348.23061858	180.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.237346

183.7

[M+Na]+

371.219288

186.9

[M-H]-

347.222794

184.8

[M+NH4]+

366.263893

201.1

[M+K]+

387.193228

183.7

[M+H-H2O]+

331.227330

179.3

[M+HCOO]-

393.228271

193.7

[M+CH3COO]-

407.243921

213.3

[M+Na-2H]-

369.204736

181.0

[M]+

348.22952142

180.6

[M]-

348.23061858

180.6

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

(1s,4ar,5s)-5-[(e)-5-methoxy-3-methyl-5-oxopent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2h-naphthalene-1-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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