PubChemLite - Ent-3-oxoatisan-16alpha,17-acetonide (C23H36O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC(=O)C([C@H]1CC[C@]34[C@H]2C[C@H](CC3)[C@@]5(C4)COC(O5)(C)C)(C)C

InChI

InChI=1S/C23H36O3/c1-19(2)16-7-11-22-10-6-15(23(13-22)14-25-20(3,4)26-23)12-17(22)21(16,5)9-8-18(19)24/h15-17H,6-14H2,1-5H3/t15-,16+,17-,21+,22+,23+/m0/s1

InChIKey

RDZURFGITBQBFB-RZRIESJUSA-N

Compound name

(1'S,4S,4'S,9'S,10'R,12'S)-2,2,5',5',9'-pentamethylspiro[1,3-dioxolane-4,13'-tetracyclo[10.2.2.01,10.04,9]hexadecane]-6'-one

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]+	361.27373	178.9
[M+Na]+	383.25567	183.7
[M-H]-	359.25917	181.3
[M+NH4]+	378.30027	204.8
[M+K]+	399.22961	180.0
[M+H-H2O]+	343.26371	168.1
[M+HCOO]-	405.26465	178.4
[M+CH3COO]-	419.28030	186.4
[M+Na-2H]-	381.24112	183.9
[M]+	360.26590	177.0
[M]-	360.26700	177.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.27373

178.9

[M+Na]+

383.25567

183.7

[M-H]-

359.25917

181.3

[M+NH4]+

378.30027

204.8

[M+K]+

399.22961

180.0

[M+H-H2O]+

343.26371

168.1

[M+HCOO]-

405.26465

178.4

[M+CH3COO]-

419.28030

186.4

[M+Na-2H]-

381.24112

183.9

[M]+

360.26590

177.0

[M]-

360.26700

177.0

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

Ent-3-oxoatisan-16alpha,17-acetonide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe