CID 3040490

Ethyl vincaminate n-oxide

Structural Information

Molecular Formula
C22H28N2O4
SMILES
CC[C@@]12CCC[N+]3([C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@](C2)(C(=O)OCC)O)[O-]
InChI
InChI=1S/C22H28N2O4/c1-3-21-11-7-12-24(27)13-10-16-15-8-5-6-9-17(15)23(18(16)19(21)24)22(26,14-21)20(25)28-4-2/h5-6,8-9,19,26H,3-4,7,10-14H2,1-2H3/t19-,21+,22+,24?/m1/s1
InChIKey
KARGDDHSMSSUQU-VYDXOXBFSA-N
Compound name
ethyl (15S,17S,19S)-15-ethyl-17-hydroxy-11-oxido-1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.2049 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.21218 193.0
[M+Na]+ 407.19412 205.0
[M+NH4]+ 402.23872 205.5
[M+K]+ 423.16806 195.7
[M-H]- 383.19762 194.4
[M+Na-2H]- 405.17957 195.8
[M]+ 384.20435 195.5
[M]- 384.20545 195.5
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.