PubChemLite - Isochelidonine (C20H19NO5)

Structural Information

Molecular Formula

SMILES

CN1CC2=CC3=C(C=C2C4[C@H]1C5=CC6=C(C=C5CC4O)OCO6)OCO3

InChI

InChI=1S/C20H19NO5/c1-21-7-11-4-16-17(25-9-24-16)5-12(11)19-14(22)2-10-3-15-18(26-8-23-15)6-13(10)20(19)21/h3-6,14,19-20,22H,2,7-9H2,1H3/t14?,19?,20-/m1/s1

InChIKey

UBPAYYJTLBZPSD-OJISFJIHSA-N

Compound name

(13S)-12-methyl-5,7,17,19-tetraoxa-12-azahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-2,4(8),9,14,16(20),21-hexaen-24-ol

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]+	354.13358	175.4
[M+Na]+	376.11552	184.1
[M-H]-	352.11902	183.3
[M+NH4]+	371.16012	189.5
[M+K]+	392.08946	183.2
[M+H-H2O]+	336.12356	170.1
[M+HCOO]-	398.12450	183.1
[M+CH3COO]-	412.14015	185.8
[M+Na-2H]-	374.10097	177.7
[M]+	353.12575	177.7
[M]-	353.12685	177.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

354.13358

175.4

[M+Na]+

376.11552

184.1

[M-H]-

352.11902

183.3

[M+NH4]+

371.16012

189.5

[M+K]+

392.08946

183.2

[M+H-H2O]+

336.12356

170.1

[M+HCOO]-

398.12450

183.1

[M+CH3COO]-

412.14015

185.8

[M+Na-2H]-

374.10097

177.7

[M]+

353.12575

177.7

[M]-

353.12685

177.7

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

Isochelidonine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe