PubChemLite - Coumingine hydrochloride (C29H47NO6)

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)OC(=O)CC(C)(C)O)C

InChI

InChI=1S/C29H47NO6/c1-18-19(15-24(32)35-14-13-30(7)8)9-10-20-26(18)21(31)16-22-28(4,5)23(11-12-29(20,22)6)36-25(33)17-27(2,3)34/h15,18,20,22-23,26,34H,9-14,16-17H2,1-8H3/b19-15+/t18-,20-,22-,23-,26-,29+/m0/s1

InChIKey

LSUIBLFFCBWTAR-ZSTRPFQBSA-N

Compound name

[(2S,4aR,4bS,7E,8R,8aS,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-1,1,4a,8-tetramethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthren-2-yl] 3-hydroxy-3-methylbutanoate

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]+	506.34761	219.2
[M+Na]+	528.32955	220.1
[M-H]-	504.33305	220.8
[M+NH4]+	523.37415	231.6
[M+K]+	544.30349	218.9
[M+H-H2O]+	488.33759	214.2
[M+HCOO]-	550.33853	224.0
[M+CH3COO]-	564.35418	251.2
[M+Na-2H]-	526.31500	215.7
[M]+	505.33978	219.5
[M]-	505.34088	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.34761

219.2

[M+Na]+

528.32955

220.1

[M-H]-

504.33305

220.8

[M+NH4]+

523.37415

231.6

[M+K]+

544.30349

218.9

[M+H-H2O]+

488.33759

214.2

[M+HCOO]-

550.33853

224.0

[M+CH3COO]-

564.35418

251.2

[M+Na-2H]-

526.31500

215.7

[M]+

505.33978

219.5

[M]-

505.34088

219.5

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

Coumingine hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe