PubChemLite - 9,11a-methano-11ah-cyclohepta[a]naphthalene-6,8-diol, tetradecahydro-4,4,9,11b-tetramethyl-, 6-acetate, (4as,6s,6as,8s,9s,11as,11bs)- (C22H36O3)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1C[C@@H]2[C@](CCCC2(C)C)([C@]34[C@@H]1C[C@@H](C(C3)(CC4)C)O)C

InChI

InChI=1S/C22H36O3/c1-14(23)25-16-12-17-19(2,3)7-6-8-21(17,5)22-10-9-20(4,13-22)18(24)11-15(16)22/h15-18,24H,6-13H2,1-5H3/t15-,16+,17+,18+,20?,21+,22+/m1/s1

InChIKey

ORLINPYCQIFYCV-FAVFAMJESA-N

Compound name

[(1S,2S,7S,9S,10S,12S)-12-hydroxy-2,6,6,13-tetramethyl-9-tetracyclo[11.2.1.01,10.02,7]hexadecanyl] acetate

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]+	349.27373	187.3
[M+Na]+	371.25567	192.5
[M-H]-	347.25917	189.4
[M+NH4]+	366.30027	212.5
[M+K]+	387.22961	187.5
[M+H-H2O]+	331.26371	181.8
[M+HCOO]-	393.26465	193.5
[M+CH3COO]-	407.28030	213.9
[M+Na-2H]-	369.24112	187.7
[M]+	348.26590	183.1
[M]-	348.26700	183.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.27373

187.3

[M+Na]+

371.25567

192.5

[M-H]-

347.25917

189.4

[M+NH4]+

366.30027

212.5

[M+K]+

387.22961

187.5

[M+H-H2O]+

331.26371

181.8

[M+HCOO]-

393.26465

193.5

[M+CH3COO]-

407.28030

213.9

[M+Na-2H]-

369.24112

187.7

[M]+

348.26590

183.1

[M]-

348.26700

183.1

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

9,11a-methano-11ah-cyclohepta[a]naphthalene-6,8-diol, tetradecahydro-4,4,9,11b-tetramethyl-, 6-acetate, (4as,6s,6as,8s,9s,11as,11bs)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe