Serpentine (alkaloid) (C21H20N2O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2CN3C=CC4=C5C=CC=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC

InChI

InChI=1S/C21H20N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-8,11-12,15-16H,9-10H2,1-2H3/t12-,15-,16+/m0/s1

InChIKey

WYTGDNHDOZPMIW-VBNZEHGJSA-N

Compound name

methyl (15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1,3,5,7,9,11,18-heptaene-19-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]+	349.154676	181.7
[M+Na]+	371.136618	191.0
[M-H]-	347.140124	186.8
[M+NH4]+	366.181223	196.6
[M+K]+	387.110558	186.3
[M+H-H2O]+	331.144660	172.2
[M+HCOO]-	393.145601	194.7
[M+CH3COO]-	407.161251	191.8
[M+Na-2H]-	369.122066	185.6
[M]+	348.14685142	184.5
[M]-	348.14794858	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.154676

181.7

[M+Na]+

371.136618

191.0

[M-H]-

347.140124

186.8

[M+NH4]+

366.181223

196.6

[M+K]+

387.110558

186.3

[M+H-H2O]+

331.144660

172.2

[M+HCOO]-

393.145601

194.7

[M+CH3COO]-

407.161251

191.8

[M+Na-2H]-

369.122066

185.6

[M]+

348.14685142

184.5

[M]-

348.14794858

184.5

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

Serpentine (alkaloid)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe