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]+ 355.201616 186.7
[M+Na]+ 377.183558 193.5
[M-H]- 353.187064 187.8
[M+NH4]+ 372.228163 208.4
[M+K]+ 393.157498 187.1
[M+H-H2O]+ 337.191600 178.4
[M+HCOO]- 399.192541 194.8
[M+CH3COO]- 413.208191 194.7
[M+Na-2H]- 375.169006 188.2
[M]+ 354.19379142 184.6
[M]- 354.19488858 184.6
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.