PubChemLite - 2-(nitrooxy)ethyl apovincaminate (C22H25N3O5)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	412.18668	193.9
[M+Na]+	434.16862	197.2
[M-H]-	410.17212	195.4
[M+NH4]+	429.21322	207.8
[M+K]+	450.14256	189.2
[M+H-H2O]+	394.17666	187.9
[M+HCOO]-	456.17760	205.2
[M+CH3COO]-	470.19325	221.4
[M+Na-2H]-	432.15407	200.7
[M]+	411.17885	195.5
[M]-	411.17995	195.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.18668

193.9

[M+Na]+

434.16862

197.2

[M-H]-

410.17212

195.4

[M+NH4]+

429.21322

207.8

[M+K]+

450.14256

189.2

[M+H-H2O]+

394.17666

187.9

[M+HCOO]-

456.17760

205.2

[M+CH3COO]-

470.19325

221.4

[M+Na-2H]-

432.15407

200.7

[M]+

411.17885

195.5

[M]-

411.17995

195.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-(nitrooxy)ethyl apovincaminate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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