PubChemLite - Brn 0948709 (C26H30N4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=CC3=C(C(=C(C=C3)OC)OC)C(=O)N4CCCCC4

InChI

InChI=1S/C26H30N4O4/c1-18-23(26(32)30(28(18)2)20-11-7-5-8-12-20)27-17-19-13-14-21(33-3)24(34-4)22(19)25(31)29-15-9-6-10-16-29/h5,7-8,11-14,17H,6,9-10,15-16H2,1-4H3

InChIKey

VJWCABPVYMDRHV-UHFFFAOYSA-N

Compound name

4-[[3,4-dimethoxy-2-(piperidine-1-carbonyl)phenyl]methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one

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]+	463.23398	214.4
[M+Na]+	485.21592	220.6
[M-H]-	461.21942	224.7
[M+NH4]+	480.26052	220.3
[M+K]+	501.18986	215.3
[M+H-H2O]+	445.22396	201.5
[M+HCOO]-	507.22490	232.1
[M+CH3COO]-	521.24055	240.1
[M+Na-2H]-	483.20137	210.1
[M]+	462.22615	216.7
[M]-	462.22725	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.23398

214.4

[M+Na]+

485.21592

220.6

[M-H]-

461.21942

224.7

[M+NH4]+

480.26052

220.3

[M+K]+

501.18986

215.3

[M+H-H2O]+

445.22396

201.5

[M+HCOO]-

507.22490

232.1

[M+CH3COO]-

521.24055

240.1

[M+Na-2H]-

483.20137

210.1

[M]+

462.22615

216.7

[M]-

462.22725

216.7

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

Brn 0948709

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe