CID 22405

Beta-erythroidine methiodide

Structural Information

Molecular Formula
C17H22NO3
SMILES
C[N+]12CCC3=C([C@@]14C[C@H](C=CC4=CC2)OC)CC(=O)OC3
InChI
InChI=1S/C17H22NO3/c1-18-7-5-12-11-21-16(19)9-15(12)17(18)10-14(20-2)4-3-13(17)6-8-18/h3-4,6,14H,5,7-11H2,1-2H3/q+1/t14-,17-,18?/m0/s1
InChIKey
KBMXKWVABSJDAV-LNJPMGEZSA-N
Compound name
(1S,16R)-16-methoxy-10-methyl-5-oxa-10-azoniatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),12,14-trien-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.15997 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.16725 165.8
[M+Na]+ 311.14919 172.9
[M-H]- 287.15269 171.3
[M+NH4]+ 306.19379 186.8
[M+K]+ 327.12313 164.3
[M+H-H2O]+ 271.15723 160.5
[M+HCOO]- 333.15817 178.6
[M+CH3COO]- 347.17382 193.9
[M+Na-2H]- 309.13464 173.1
[M]+ 288.15942 162.8
[M]- 288.16052 162.8
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.