Rhazimal (C21H22N2O3)

Structural Information

Molecular Formula

SMILES

C/C=C\1/CN2CC[C@@]34C5=CC=CC=C5N=C3[C@@H]2C[C@@H]1[C@@]4(C=O)C(=O)OC

InChI

InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)17(23)10-15(13)21(20,12-24)19(25)26-2/h3-7,12,15,17H,8-11H2,1-2H3/b13-3-/t15-,17-,20+,21-/m0/s1

InChIKey

NOKTUSVPNZHPFL-OQTQPSEISA-N

Compound name

methyl (1S,10S,12S,13E,18R)-13-ethylidene-18-formyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-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]+	351.170336	183.6
[M+Na]+	373.152278	190.7
[M-H]-	349.155784	184.9
[M+NH4]+	368.196883	203.6
[M+K]+	389.126218	184.6
[M+H-H2O]+	333.160320	173.5
[M+HCOO]-	395.161261	192.6
[M+CH3COO]-	409.176911	192.1
[M+Na-2H]-	371.137726	187.1
[M]+	350.16251142	183.8
[M]-	350.16360858	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.170336

183.6

[M+Na]+

373.152278

190.7

[M-H]-

349.155784

184.9

[M+NH4]+

368.196883

203.6

[M+K]+

389.126218

184.6

[M+H-H2O]+

333.160320

173.5

[M+HCOO]-

395.161261

192.6

[M+CH3COO]-

409.176911

192.1

[M+Na-2H]-

371.137726

187.1

[M]+

350.16251142

183.8

[M]-

350.16360858

183.8

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

Rhazimal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe