CID 164258

2-(nitrooxy)ethyl apovincaminate

Structural Information

Molecular Formula
C22H25N3O5
SMILES
CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCCO[N+](=O)[O-]
InChI
InChI=1S/C22H25N3O5/c1-2-22-9-5-10-23-11-8-16-15-6-3-4-7-17(15)24(19(16)20(22)23)18(14-22)21(26)29-12-13-30-25(27)28/h3-4,6-7,14,20H,2,5,8-13H2,1H3/t20-,22+/m1/s1
InChIKey
VDHLDQHKSSLLJV-IRLDBZIGSA-N
Compound name
2-nitrooxyethyl (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-17-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

0
Patents

411.1794 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.18668 194.5
[M+Na]+ 434.16862 206.2
[M+NH4]+ 429.21322 203.3
[M+K]+ 450.14256 201.5
[M-H]- 410.17212 196.4
[M+Na-2H]- 432.15407 195.7
[M]+ 411.17885 196.6
[M]- 411.17995 196.6
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

No patent data available for this compound.