PubChemLite - Rhoeadine (C21H21NO6)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC3=C(C=C2[C@@H]4[C@H]1C5=C([C@H](O4)OC)C6=C(C=C5)OCO6)OCO3

InChI

InChI=1S/C21H21NO6/c1-22-6-5-11-7-15-16(26-9-25-15)8-13(11)19-18(22)12-3-4-14-20(27-10-24-14)17(12)21(23-2)28-19/h3-4,7-8,18-19,21H,5-6,9-10H2,1-2H3/t18-,19-,21+/m1/s1

InChIKey

XRBIHOLQAKITPP-SBHAEUEKSA-N

Compound name

(1R,14R,24S)-24-methoxy-13-methyl-5,7,19,21,25-pentaoxa-13-azahexacyclo[12.11.0.02,10.04,8.015,23.018,22]pentacosa-2,4(8),9,15(23),16,18(22)-hexaene

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]+	384.14418	198.0
[M+Na]+	406.12612	208.9
[M+NH4]+	401.17072	205.5
[M+K]+	422.10006	208.1
[M-H]-	382.12962	205.8
[M+Na-2H]-	404.11157	194.1
[M]+	383.13635	202.0
[M]-	383.13745	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.14418

198.0

[M+Na]+

406.12612

208.9

[M+NH4]+

401.17072

205.5

[M+K]+

422.10006

208.1

[M-H]-

382.12962

205.8

[M+Na-2H]-

404.11157

194.1

[M]+

383.13635

202.0

[M]-

383.13745

202.0

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

Rhoeadine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe