PubChemLite - 3-acetylcassaine hydrochloride (C26H41NO5)

Structural Information

Molecular Formula

SMILES

CC\1C2C(CC/C1=C\C(=O)OCCN(C)C)C3(CCC(C(C3CC2=O)(C)C)OC(=O)C)C

InChI

InChI=1S/C26H41NO5/c1-16-18(14-23(30)31-13-12-27(6)7)8-9-19-24(16)20(29)15-21-25(3,4)22(32-17(2)28)10-11-26(19,21)5/h14,16,19,21-22,24H,8-13,15H2,1-7H3/b18-14+

InChIKey

LWUJLWYGXKGVKR-NBVRZTHBSA-N

Compound name

2-(dimethylamino)ethyl (2E)-2-(7-acetyloxy-1,4b,8,8-tetramethyl-10-oxo-1,3,4,4a,5,6,7,8a,9,10a-decahydrophenanthren-2-ylidene)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]+	448.30574	205.3
[M+Na]+	470.28768	207.8
[M-H]-	446.29118	208.9
[M+NH4]+	465.33228	220.8
[M+K]+	486.26162	206.1
[M+H-H2O]+	430.29572	199.3
[M+HCOO]-	492.29666	214.1
[M+CH3COO]-	506.31231	242.0
[M+Na-2H]-	468.27313	201.3
[M]+	447.29791	205.0
[M]-	447.29901	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.30574

205.3

[M+Na]+

470.28768

207.8

[M-H]-

446.29118

208.9

[M+NH4]+

465.33228

220.8

[M+K]+

486.26162

206.1

[M+H-H2O]+

430.29572

199.3

[M+HCOO]-

492.29666

214.1

[M+CH3COO]-

506.31231

242.0

[M+Na-2H]-

468.27313

201.3

[M]+

447.29791

205.0

[M]-

447.29901

205.0

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

3-acetylcassaine hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe