PubChemLite - Merimepodib (C23H24N4O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)NC(=O)NC2=CC=CC(=C2)CNC(=O)O[C@H]3CCOC3)C4=CN=CO4

InChI

InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/t18-/m0/s1

InChIKey

JBPUGFODGPKTDW-SFHVURJKSA-N

Compound name

[(3S)-oxolan-3-yl] N-[[3-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoylamino]phenyl]methyl]carbamate

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]+	453.17688	202.9
[M+Na]+	475.15882	204.8
[M-H]-	451.16232	215.8
[M+NH4]+	470.20342	209.0
[M+K]+	491.13276	204.8
[M+H-H2O]+	435.16686	192.9
[M+HCOO]-	497.16780	224.8
[M+CH3COO]-	511.18345	234.2
[M+Na-2H]-	473.14427	203.2
[M]+	452.16905	205.1
[M]-	452.17015	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.17688

202.9

[M+Na]+

475.15882

204.8

[M-H]-

451.16232

215.8

[M+NH4]+

470.20342

209.0

[M+K]+

491.13276

204.8

[M+H-H2O]+

435.16686

192.9

[M+HCOO]-

497.16780

224.8

[M+CH3COO]-

511.18345

234.2

[M+Na-2H]-

473.14427

203.2

[M]+

452.16905

205.1

[M]-

452.17015

205.1

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

Merimepodib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe