PubChemLite - Rhazimol (C21H24N2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H24N2O3/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/h3-7,15,17,24H,8-12H2,1-2H3/b13-3-/t15-,17-,20+,21-/m0/s1

InChIKey

XLHUHYFKFFGUFE-OQTQPSEISA-N

Compound name

methyl (1S,10S,12S,13E,18R)-13-ethylidene-18-(hydroxymethyl)-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]+	353.18596	185.2
[M+Na]+	375.16790	191.7
[M-H]-	351.17140	185.2
[M+NH4]+	370.21250	204.7
[M+K]+	391.14184	185.5
[M+H-H2O]+	335.17594	175.6
[M+HCOO]-	397.17688	192.5
[M+CH3COO]-	411.19253	193.1
[M+Na-2H]-	373.15335	188.4
[M]+	352.17813	184.4
[M]-	352.17923	184.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.18596

185.2

[M+Na]+

375.16790

191.7

[M-H]-

351.17140

185.2

[M+NH4]+

370.21250

204.7

[M+K]+

391.14184

185.5

[M+H-H2O]+

335.17594

175.6

[M+HCOO]-

397.17688

192.5

[M+CH3COO]-

411.19253

193.1

[M+Na-2H]-

373.15335

188.4

[M]+

352.17813

184.4

[M]-

352.17923

184.4

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

Rhazimol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe