PubChemLite - 11-o-acetylcyathin a3 (C22H32O4)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C2[C@H]3C[C@H](C(=CC(=O)[C@@]3(CC[C@]2(CC1)C)C)CO)OC(=O)C

InChI

InChI=1S/C22H32O4/c1-13(2)16-6-7-21(4)8-9-22(5)17(20(16)21)11-18(26-14(3)24)15(12-23)10-19(22)25/h10,13,17-18,23H,6-9,11-12H2,1-5H3/t17-,18-,21-,22-/m1/s1

InChIKey

XWNYJTMVXNAWFA-MCEIDBOGSA-N

Compound name

[(3aR,5aR,9R,10aR)-8-(hydroxymethyl)-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,9,10,10a-hexahydro-2H-cyclohepta[e]inden-9-yl] 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]+	361.23735	184.4
[M+Na]+	383.21929	189.4
[M-H]-	359.22279	189.0
[M+NH4]+	378.26389	203.5
[M+K]+	399.19323	188.3
[M+H-H2O]+	343.22733	180.9
[M+HCOO]-	405.22827	196.2
[M+CH3COO]-	419.24392	216.8
[M+Na-2H]-	381.20474	182.3
[M]+	360.22952	182.0
[M]-	360.23062	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.23735

184.4

[M+Na]+

383.21929

189.4

[M-H]-

359.22279

189.0

[M+NH4]+

378.26389

203.5

[M+K]+

399.19323

188.3

[M+H-H2O]+

343.22733

180.9

[M+HCOO]-

405.22827

196.2

[M+CH3COO]-

419.24392

216.8

[M+Na-2H]-

381.20474

182.3

[M]+

360.22952

182.0

[M]-

360.23062

182.0

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

11-o-acetylcyathin a3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe