PubChemLite - Chembl68075 (C25H22N6O4)

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=CC=N5

InChI

InChI=1S/C25H22N6O4/c1-30(24(32)15-31-11-5-10-28-31)20-7-4-3-6-18(20)23-14-27-25(35-23)29-17-8-9-19(21(12-17)33-2)22-13-26-16-34-22/h3-14,16H,15H2,1-2H3,(H,27,29)

InChIKey

BTEZQWVAXBQEGB-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-pyrazol-1-ylacetamide

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]+	471.17754	204.2
[M+Na]+	493.15948	211.0
[M-H]-	469.16298	220.1
[M+NH4]+	488.20408	208.5
[M+K]+	509.13342	209.6
[M+H-H2O]+	453.16752	193.2
[M+HCOO]-	515.16846	227.3
[M+CH3COO]-	529.18411	214.0
[M+Na-2H]-	491.14493	203.2
[M]+	470.16971	211.9
[M]-	470.17081	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.17754

204.2

[M+Na]+

493.15948

211.0

[M-H]-

469.16298

220.1

[M+NH4]+

488.20408

208.5

[M+K]+

509.13342

209.6

[M+H-H2O]+

453.16752

193.2

[M+HCOO]-

515.16846

227.3

[M+CH3COO]-

529.18411

214.0

[M+Na-2H]-

491.14493

203.2

[M]+

470.16971

211.9

[M]-

470.17081

211.9

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

Chembl68075

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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