(1s,4s,5s,9r,10r,11s,13s)-11-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (C22H32O4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(CCC[C@]([C@H]4CC3)(C)C(=O)O)C)CC2=C

InChI

InChI=1S/C22H32O4/c1-13-11-22-9-6-17-20(3,7-5-8-21(17,4)19(24)25)18(22)16(26-14(2)23)10-15(13)12-22/h15-18H,1,5-12H2,2-4H3,(H,24,25)/t15-,16+,17+,18+,20-,21+,22-/m1/s1

InChIKey

HTEVPTMQVRGNSS-LGOXWGFVSA-N

Compound name

(1S,4S,5S,9R,10R,11S,13S)-11-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-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	188.6
[M+Na]+	383.219288	192.5
[M-H]-	359.222794	190.2
[M+NH4]+	378.263893	211.0
[M+K]+	399.193228	187.7
[M+H-H2O]+	343.227330	183.5
[M+HCOO]-	405.228271	194.2
[M+CH3COO]-	419.243921	215.7
[M+Na-2H]-	381.204736	187.2
[M]+	360.22952142	183.3
[M]-	360.23061858	183.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.237346

188.6

[M+Na]+

383.219288

192.5

[M-H]-

359.222794

190.2

[M+NH4]+

378.263893

211.0

[M+K]+

399.193228

187.7

[M+H-H2O]+

343.227330

183.5

[M+HCOO]-

405.228271

194.2

[M+CH3COO]-

419.243921

215.7

[M+Na-2H]-

381.204736

187.2

[M]+

360.22952142

183.3

[M]-

360.23061858

183.3

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

(1s,4s,5s,9r,10r,11s,13s)-11-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe