PubChemLite - Chembl66614 (C24H21N7O4)

Structural Information

Molecular Formula

SMILES

CN(C1=CC=CC=C1C2=CN=C(O2)NC3=CC(=C(C=C3)C4=CN=CO4)OC)C(=O)CN5C=NC=N5

InChI

InChI=1S/C24H21N7O4/c1-30(23(32)12-31-14-26-13-28-31)19-6-4-3-5-17(19)22-11-27-24(35-22)29-16-7-8-18(20(9-16)33-2)21-10-25-15-34-21/h3-11,13-15H,12H2,1-2H3,(H,27,29)

InChIKey

VCWCPYKAUQCXAN-UHFFFAOYSA-N

Compound name

N-[2-[2-[3-methoxy-4-(1,3-oxazol-5-yl)anilino]-1,3-oxazol-5-yl]phenyl]-N-methyl-2-(1,2,4-triazol-1-yl)acetamide

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]+	472.17278	202.5
[M+Na]+	494.15472	209.6
[M-H]-	470.15822	217.3
[M+NH4]+	489.19932	205.4
[M+K]+	510.12866	208.0
[M+H-H2O]+	454.16276	190.9
[M+HCOO]-	516.16370	224.4
[M+CH3COO]-	530.17935	212.0
[M+Na-2H]-	492.14017	201.8
[M]+	471.16495	210.1
[M]-	471.16605	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.17278

202.5

[M+Na]+

494.15472

209.6

[M-H]-

470.15822

217.3

[M+NH4]+

489.19932

205.4

[M+K]+

510.12866

208.0

[M+H-H2O]+

454.16276

190.9

[M+HCOO]-

516.16370

224.4

[M+CH3COO]-

530.17935

212.0

[M+Na-2H]-

492.14017

201.8

[M]+

471.16495

210.1

[M]-

471.16605

210.1

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

Chembl66614

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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