PubChemLite - Ajmalicine (C21H24N2O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45

InChI

InChI=1S/C21H24N2O3/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/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1

InChIKey

GRTOGORTSDXSFK-XJTZBENFSA-N

Compound name

methyl (1S,15R,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-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]+	353.18596	185.1
[M+Na]+	375.16790	198.3
[M+NH4]+	370.21250	193.7
[M+K]+	391.14184	192.7
[M-H]-	351.17140	188.7
[M+Na-2H]-	373.15335	185.7
[M]+	352.17813	188.0
[M]-	352.17923	188.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.18596

185.1

[M+Na]+

375.16790

198.3

[M+NH4]+

370.21250

193.7

[M+K]+

391.14184

192.7

[M-H]-

351.17140

188.7

[M+Na-2H]-

373.15335

185.7

[M]+

352.17813

188.0

[M]-

352.17923

188.0

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

Ajmalicine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe