PubChemLite - Chembl302967 (C27H30N6O4)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CC(=O)N(C)C2=CC=CC=C2C3=CN=C(O3)NC4=CC(=C(C=C4)C5=CN=CO5)OC

InChI

InChI=1S/C27H30N6O4/c1-31-10-12-33(13-11-31)17-26(34)32(2)22-7-5-4-6-20(22)25-16-29-27(37-25)30-19-8-9-21(23(14-19)35-3)24-15-28-18-36-24/h4-9,14-16,18H,10-13,17H2,1-3H3,(H,29,30)

InChIKey

KFYZDFDWDAHEME-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-(4-methylpiperazin-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]+	503.24013	218.5
[M+Na]+	525.22207	222.8
[M-H]-	501.22557	232.4
[M+NH4]+	520.26667	219.4
[M+K]+	541.19601	220.5
[M+H-H2O]+	485.23011	205.5
[M+HCOO]-	547.23105	235.8
[M+CH3COO]-	561.24670	225.7
[M+Na-2H]-	523.20752	215.7
[M]+	502.23230	222.0
[M]-	502.23340	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.24013

218.5

[M+Na]+

525.22207

222.8

[M-H]-

501.22557

232.4

[M+NH4]+

520.26667

219.4

[M+K]+

541.19601

220.5

[M+H-H2O]+

485.23011

205.5

[M+HCOO]-

547.23105

235.8

[M+CH3COO]-

561.24670

225.7

[M+Na-2H]-

523.20752

215.7

[M]+

502.23230

222.0

[M]-

502.23340

222.0

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

Chembl302967

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe