PubChemLite - Metoserpate hydrochloride (C24H32N2O5)

Structural Information

Molecular Formula

SMILES

CO[C@H]1C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]([C@H]1OC)C(=O)OC)NC5=C4C=CC(=C5)OC

InChI

InChI=1S/C24H32N2O5/c1-28-14-5-6-15-16-7-8-26-12-13-9-20(29-2)23(30-3)21(24(27)31-4)17(13)11-19(26)22(16)25-18(15)10-14/h5-6,10,13,17,19-21,23,25H,7-9,11-12H2,1-4H3/t13-,17+,19-,20+,21+,23+/m1/s1

InChIKey

FPGCYQVKNKEGRQ-SXLQGMKLSA-N

Compound name

methyl (1R,15S,17S,18R,19S,20S)-6,17,18-trimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-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]+	429.23838	204.9
[M+Na]+	451.22032	215.7
[M+NH4]+	446.26492	211.9
[M+K]+	467.19426	210.9
[M-H]-	427.22382	206.1
[M+Na-2H]-	449.20577	203.1
[M]+	428.23055	206.5
[M]-	428.23165	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.23838

204.9

[M+Na]+

451.22032

215.7

[M+NH4]+

446.26492

211.9

[M+K]+

467.19426

210.9

[M-H]-

427.22382

206.1

[M+Na-2H]-

449.20577

203.1

[M]+

428.23055

206.5

[M]-

428.23165

206.5

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

Metoserpate hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe