PubChemLite - Cassaine (C24H39NO4)

Structural Information

Molecular Formula

SMILES

C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H](C([C@@H]3CC2=O)(C)C)O)C

InChI

InChI=1S/C24H39NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3/b16-13+/t15-,17-,19-,20-,22-,24+/m0/s1

InChIKey

GMHWATCMBXIANN-IOJUAHGHSA-N

Compound name

2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,7S,8aR,10aS)-7-hydroxy-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]+	406.29518	197.2
[M+Na]+	428.27712	200.4
[M-H]-	404.28062	200.0
[M+NH4]+	423.32172	214.1
[M+K]+	444.25106	197.5
[M+H-H2O]+	388.28516	191.5
[M+HCOO]-	450.28610	205.8
[M+CH3COO]-	464.30175	232.2
[M+Na-2H]-	426.26257	194.3
[M]+	405.28735	194.4
[M]-	405.28845	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.29518

197.2

[M+Na]+

428.27712

200.4

[M-H]-

404.28062

200.0

[M+NH4]+

423.32172

214.1

[M+K]+

444.25106

197.5

[M+H-H2O]+

388.28516

191.5

[M+HCOO]-

450.28610

205.8

[M+CH3COO]-

464.30175

232.2

[M+Na-2H]-

426.26257

194.3

[M]+

405.28735

194.4

[M]-

405.28845

194.4

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

Cassaine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe