Juniperexcelsis acid (C22H32O4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1CC[C@]2(C([C@@]1(C)C(=O)O)CCC(=C)C2CCC(=C)C=C)C

InChI

InChI=1S/C22H32O4/c1-7-14(2)8-10-17-15(3)9-11-18-21(17,5)13-12-19(26-16(4)23)22(18,6)20(24)25/h7,17-19H,1-3,8-13H2,4-6H3,(H,24,25)/t17?,18?,19-,21-,22-/m1/s1

InChIKey

RMGHMAQSHNALPO-QWOXVESHSA-N

Compound name

(1R,2R,4aR)-2-acetyloxy-1,4a-dimethyl-6-methylidene-5-(3-methylidenepent-4-enyl)-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]+	361.237346	184.1
[M+Na]+	383.219288	188.0
[M-H]-	359.222794	185.3
[M+NH4]+	378.263893	201.1
[M+K]+	399.193228	184.1
[M+H-H2O]+	343.227330	180.0
[M+HCOO]-	405.228271	193.9
[M+CH3COO]-	419.243921	217.5
[M+Na-2H]-	381.204736	180.6
[M]+	360.22952142	181.2
[M]-	360.23061858	181.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.237346

184.1

[M+Na]+

383.219288

188.0

[M-H]-

359.222794

185.3

[M+NH4]+

378.263893

201.1

[M+K]+

399.193228

184.1

[M+H-H2O]+

343.227330

180.0

[M+HCOO]-

405.228271

193.9

[M+CH3COO]-

419.243921

217.5

[M+Na-2H]-

381.204736

180.6

[M]+

360.22952142

181.2

[M]-

360.23061858

181.2

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

Juniperexcelsis acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe