PubChemLite - Ipecoside aglycone (C21H25NO7)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCC2=CC(=C(C=C2[C@H]1C[C@H]3[C@H]([C@@H](OC=C3C(=O)OC)O)C=C)O)O

InChI

InChI=1S/C21H25NO7/c1-4-13-15(16(20(26)28-3)10-29-21(13)27)8-17-14-9-19(25)18(24)7-12(14)5-6-22(17)11(2)23/h4,7,9-10,13,15,17,21,24-25,27H,1,5-6,8H2,2-3H3/t13-,15+,17-,21-/m1/s1

InChIKey

FEADSTKHIJOQFA-ZKXXJIQUSA-N

Compound name

methyl (2R,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-hydroxy-3,4-dihydro-2H-pyran-5-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]+	404.17040	194.8
[M+Na]+	426.15234	200.1
[M-H]-	402.15584	197.4
[M+NH4]+	421.19694	202.1
[M+K]+	442.12628	197.7
[M+H-H2O]+	386.16038	186.7
[M+HCOO]-	448.16132	203.6
[M+CH3COO]-	462.17697	221.0
[M+Na-2H]-	424.13779	191.4
[M]+	403.16257	194.6
[M]-	403.16367	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.17040

194.8

[M+Na]+

426.15234

200.1

[M-H]-

402.15584

197.4

[M+NH4]+

421.19694

202.1

[M+K]+

442.12628

197.7

[M+H-H2O]+

386.16038

186.7

[M+HCOO]-

448.16132

203.6

[M+CH3COO]-

462.17697

221.0

[M+Na-2H]-

424.13779

191.4

[M]+

403.16257

194.6

[M]-

403.16367

194.6

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

Ipecoside aglycone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe