PubChemLite - Bulbocapnine (C19H19NO4)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3

InChI

InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(22-2)18(21)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3/t12-/m0/s1

InChIKey

LODGIKWNLDQZBM-LBPRGKRZSA-N

Compound name

(12S)-17-methoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-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]+	326.13868	173.1
[M+Na]+	348.12062	181.8
[M-H]-	324.12412	178.2
[M+NH4]+	343.16522	188.9
[M+K]+	364.09456	179.2
[M+H-H2O]+	308.12866	165.5
[M+HCOO]-	370.12960	183.9
[M+CH3COO]-	384.14525	183.7
[M+Na-2H]-	346.10607	177.6
[M]+	325.13085	176.0
[M]-	325.13195	176.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

326.13868

173.1

[M+Na]+

348.12062

181.8

[M-H]-

324.12412

178.2

[M+NH4]+

343.16522

188.9

[M+K]+

364.09456

179.2

[M+H-H2O]+

308.12866

165.5

[M+HCOO]-

370.12960

183.9

[M+CH3COO]-

384.14525

183.7

[M+Na-2H]-

346.10607

177.6

[M]+

325.13085

176.0

[M]-

325.13195

176.0

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

Bulbocapnine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe