PubChemLite - Hydrastine (C21H21NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1

InChIKey

JZUTXVTYJDCMDU-MOPGFXCFSA-N

Compound name

(3S)-6,7-dimethoxy-3-[(5R)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one

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	187.7
[M+Na]+	406.12612	197.0
[M-H]-	382.12962	198.3
[M+NH4]+	401.17072	200.9
[M+K]+	422.10006	196.6
[M+H-H2O]+	366.13416	181.8
[M+HCOO]-	428.13510	201.4
[M+CH3COO]-	442.15075	198.9
[M+Na-2H]-	404.11157	187.8
[M]+	383.13635	194.2
[M]-	383.13745	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.14418

187.7

[M+Na]+

406.12612

197.0

[M-H]-

382.12962

198.3

[M+NH4]+

401.17072

200.9

[M+K]+

422.10006

196.6

[M+H-H2O]+

366.13416

181.8

[M+HCOO]-

428.13510

201.4

[M+CH3COO]-

442.15075

198.9

[M+Na-2H]-

404.11157

187.8

[M]+

383.13635

194.2

[M]-

383.13745

194.2

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

Hydrastine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe