PubChemLite - 7-butylgalanthaminium hydroxide (C21H30NO3)

Structural Information

Molecular Formula

SMILES

CCCC[N+]1(CCC23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O)C

InChI

InChI=1S/C21H30NO3/c1-4-5-11-22(2)12-10-21-9-8-16(23)13-18(21)25-20-17(24-3)7-6-15(14-22)19(20)21/h6-9,16,18,23H,4-5,10-14H2,1-3H3/q+1/t16-,18-,21?,22?/m0/s1

InChIKey

JZDSVQZNQHDBEN-HDDMWFRZSA-N

Compound name

(12S,14R)-4-butyl-9-methoxy-4-methyl-11-oxa-4-azoniatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-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]+	345.22984	185.0
[M+Na]+	367.21178	190.8
[M-H]-	343.21528	190.1
[M+NH4]+	362.25638	202.8
[M+K]+	383.18572	183.3
[M+H-H2O]+	327.21982	180.5
[M+HCOO]-	389.22076	196.2
[M+CH3COO]-	403.23641	206.2
[M+Na-2H]-	365.19723	190.1
[M]+	344.22201	182.9
[M]-	344.22311	182.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

345.22984

185.0

[M+Na]+

367.21178

190.8

[M-H]-

343.21528

190.1

[M+NH4]+

362.25638

202.8

[M+K]+

383.18572

183.3

[M+H-H2O]+

327.21982

180.5

[M+HCOO]-

389.22076

196.2

[M+CH3COO]-

403.23641

206.2

[M+Na-2H]-

365.19723

190.1

[M]+

344.22201

182.9

[M]-

344.22311

182.9

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

7-butylgalanthaminium hydroxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe