CID 10074

Beta-erythroidine

Structural Information

Molecular Formula
C16H19NO3
SMILES
CO[C@@H]1C[C@]23C4=C(CCN2CC=C3C=C1)COC(=O)C4
InChI
InChI=1S/C16H19NO3/c1-19-13-3-2-12-5-7-17-6-4-11-10-20-15(18)8-14(11)16(12,17)9-13/h2-3,5,13H,4,6-10H2,1H3/t13-,16-/m0/s1
InChIKey
PXWINCSLFXUWBZ-BBRMVZONSA-N
Compound name
(1S,16R)-16-methoxy-5-oxa-10-azatetracyclo[8.7.0.01,13.02,7]heptadeca-2(7),12,14-trien-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

34
Patents

273.1365 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.14378 161.3
[M+Na]+ 296.12572 168.2
[M-H]- 272.12922 166.6
[M+NH4]+ 291.17032 181.1
[M+K]+ 312.09966 165.4
[M+H-H2O]+ 256.13376 153.6
[M+HCOO]- 318.13470 175.1
[M+CH3COO]- 332.15035 172.4
[M+Na-2H]- 294.11117 165.9
[M]+ 273.13595 159.4
[M]- 273.13705 159.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe