Prestrychnine (C22H24N2O5)

Structural Information

Molecular Formula

SMILES

C1CN2CC3=CCO[C@H]([C@@H]4[C@H]3C[C@H]2[C@@]15[C@H]4N(C6=CC=CC=C56)C(=O)CC(=O)O)O

InChI

InChI=1S/C22H24N2O5/c25-17(10-18(26)27)24-15-4-2-1-3-14(15)22-6-7-23-11-12-5-8-29-21(28)19(20(22)24)13(12)9-16(22)23/h1-5,13,16,19-21,28H,6-11H2,(H,26,27)/t13-,16-,19+,20-,21+,22+/m0/s1

InChIKey

NAOVADXKDNYEDD-PHYYLQFZSA-N

Compound name

3-[(4R,12S,13R,14R,19R,21S)-14-hydroxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraen-11-yl]-3-oxopropanoic acid

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]+	397.175796	191.2
[M+Na]+	419.157738	196.0
[M-H]-	395.161244	193.6
[M+NH4]+	414.202343	206.9
[M+K]+	435.131678	192.8
[M+H-H2O]+	379.165780	185.2
[M+HCOO]-	441.166721	194.5
[M+CH3COO]-	455.182371	197.9
[M+Na-2H]-	417.143186	190.6
[M]+	396.16797142	188.4
[M]-	396.16906858	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.175796

191.2

[M+Na]+

419.157738

196.0

[M-H]-

395.161244

193.6

[M+NH4]+

414.202343

206.9

[M+K]+

435.131678

192.8

[M+H-H2O]+

379.165780

185.2

[M+HCOO]-

441.166721

194.5

[M+CH3COO]-

455.182371

197.9

[M+Na-2H]-

417.143186

190.6

[M]+

396.16797142

188.4

[M]-

396.16906858

188.4

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

Prestrychnine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe