CID 129320505

N-demethylvindolidine

Structural Information

Molecular Formula
C21H26N2O3
SMILES
CC[C@]12C[C@@](C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)(C(=O)OC)O
InChI
InChI=1S/C21H26N2O3/c1-3-19-9-6-11-23-12-10-20(17(19)23)14-7-4-5-8-15(14)22-16(20)21(25,13-19)18(24)26-2/h4-9,16-17,22,25H,3,10-13H2,1-2H3/t16?,17-,19-,20-,21+/m0/s1
InChIKey
GITWMSHGVHCOTC-LWKDCUQFSA-N
Compound name
methyl (1S,10R,12R,19S)-12-ethyl-10-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

354.19434 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.20162 185.5
[M+Na]+ 377.18356 194.1
[M+NH4]+ 372.22816 197.6
[M+K]+ 393.15750 185.9
[M-H]- 353.18706 185.6
[M+Na-2H]- 375.16901 188.2
[M]+ 354.19379 187.0
[M]- 354.19489 187.0
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.