Chelidonine (C20H19NO5)

Structural Information

Molecular Formula

SMILES

CN1CC2=C(C=CC3=C2OCO3)[C@@H]4[C@H]1C5=CC6=C(C=C5C[C@@H]4O)OCO6

InChI

InChI=1S/C20H19NO5/c1-21-7-13-11(2-3-15-20(13)26-9-23-15)18-14(22)4-10-5-16-17(25-8-24-16)6-12(10)19(18)21/h2-3,5-6,14,18-19,22H,4,7-9H2,1H3/t14-,18-,19+/m0/s1

InChIKey

GHKISGDRQRSCII-ZOCIIQOWSA-N

Compound name

(1S,12S,13R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-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]+	354.133576	175.4
[M+Na]+	376.115518	184.1
[M-H]-	352.119024	183.3
[M+NH4]+	371.160123	189.5
[M+K]+	392.089458	183.2
[M+H-H2O]+	336.123560	170.1
[M+HCOO]-	398.124501	183.1
[M+CH3COO]-	412.140151	185.8
[M+Na-2H]-	374.100966	177.7
[M]+	353.12575142	177.7
[M]-	353.12684858	177.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

354.133576

175.4

[M+Na]+

376.115518

184.1

[M-H]-

352.119024

183.3

[M+NH4]+

371.160123

189.5

[M+K]+

392.089458

183.2

[M+H-H2O]+

336.123560

170.1

[M+HCOO]-

398.124501

183.1

[M+CH3COO]-

412.140151

185.8

[M+Na-2H]-

374.100966

177.7

[M]+

353.12575142

177.7

[M]-

353.12684858

177.7

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

Chelidonine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe