Chembl254180 (C22H32O4)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4=O)O)C)C

InChI

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

InChIKey

IYUCSYOUMNJQMK-RGCKBSEOSA-N

Compound name

[(1R,2R,4S,5S,9R,10S,13R)-2-hydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 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]+	361.237346	187.4
[M+Na]+	383.219288	192.6
[M-H]-	359.222794	189.4
[M+NH4]+	378.263893	210.2
[M+K]+	399.193228	187.2
[M+H-H2O]+	343.227330	182.3
[M+HCOO]-	405.228271	194.0
[M+CH3COO]-	419.243921	216.1
[M+Na-2H]-	381.204736	186.7
[M]+	360.22952142	183.2
[M]-	360.23061858	183.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.237346

187.4

[M+Na]+

383.219288

192.6

[M-H]-

359.222794

189.4

[M+NH4]+

378.263893

210.2

[M+K]+

399.193228

187.2

[M+H-H2O]+

343.227330

182.3

[M+HCOO]-

405.228271

194.0

[M+CH3COO]-

419.243921

216.1

[M+Na-2H]-

381.204736

186.7

[M]+

360.22952142

183.2

[M]-

360.23061858

183.2

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

Chembl254180

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe