CID 203637

7-butylgalanthaminium hydroxide

Structural Information

Molecular Formula
C21H30NO3
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.22256 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.22984 177.8
[M+Na]+ 367.21178 189.1
[M+NH4]+ 362.25638 189.1
[M+K]+ 383.18572 182.1
[M-H]- 343.21528 182.2
[M+Na-2H]- 365.19723 182.3
[M]+ 344.22201 181.4
[M]- 344.22311 181.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.