PubChemLite - Cassamine hydrochloride (C25H39NO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H39NO5/c1-16-17(14-21(28)31-13-12-26(4)5)8-9-18-22(16)19(27)15-20-24(18,2)10-7-11-25(20,3)23(29)30-6/h14,16,18,20,22H,7-13,15H2,1-6H3/b17-14+/t16-,18-,20+,22-,24+,25-/m0/s1

InChIKey

RUABDWHGFBIFOR-AOIDQDHJSA-N

Compound name

methyl (1S,4aR,4bS,7E,8R,8aS,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate

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]+	434.29012	202.4
[M+Na]+	456.27206	204.5
[M-H]-	432.27556	205.9
[M+NH4]+	451.31666	218.2
[M+K]+	472.24600	202.9
[M+H-H2O]+	416.28010	196.1
[M+HCOO]-	478.28104	211.6
[M+CH3COO]-	492.29669	237.8
[M+Na-2H]-	454.25751	199.3
[M]+	433.28229	201.4
[M]-	433.28339	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.29012

202.4

[M+Na]+

456.27206

204.5

[M-H]-

432.27556

205.9

[M+NH4]+

451.31666

218.2

[M+K]+

472.24600

202.9

[M+H-H2O]+

416.28010

196.1

[M+HCOO]-

478.28104

211.6

[M+CH3COO]-

492.29669

237.8

[M+Na-2H]-

454.25751

199.3

[M]+

433.28229

201.4

[M]-

433.28339

201.4

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

Cassamine hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe