PubChemLite - Juniperexcelsic acid (C22H34O4)

Structural Information

Molecular Formula

SMILES

CC1CCC2[C@@](C1CCC(=C)C=C)(CCC([C@]2(C)C(=O)O)OC(=O)C)C

InChI

InChI=1S/C22H34O4/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/h7,15,17-19H,1-2,8-13H2,3-6H3,(H,24,25)/t15?,17?,18?,19?,21-,22-/m1/s1

InChIKey

PXWLSCYJIIZCHG-DWFZSRRUSA-N

Compound name

(1R,4aR)-2-acetyloxy-1,4a,6-trimethyl-5-(3-methylidenepent-4-enyl)-2,3,4,5,6,7,8,8a-octahydronaphthalene-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]+	363.25298	185.9
[M+Na]+	385.23492	189.5
[M-H]-	361.23842	187.1
[M+NH4]+	380.27952	203.0
[M+K]+	401.20886	186.2
[M+H-H2O]+	345.24296	181.8
[M+HCOO]-	407.24390	195.5
[M+CH3COO]-	421.25955	218.2
[M+Na-2H]-	383.22037	182.3
[M]+	362.24515	183.7
[M]-	362.24625	183.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.25298

185.9

[M+Na]+

385.23492

189.5

[M-H]-

361.23842

187.1

[M+NH4]+

380.27952

203.0

[M+K]+

401.20886

186.2

[M+H-H2O]+

345.24296

181.8

[M+HCOO]-

407.24390

195.5

[M+CH3COO]-

421.25955

218.2

[M+Na-2H]-

383.22037

182.3

[M]+

362.24515

183.7

[M]-

362.24625

183.7

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

Juniperexcelsic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe