PubChemLite - Chembl383338 (C30H29F2N7O4)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC=C(C=C1)N2C=NN(C2=O)CC(=O)C3=CC=C(C=C3)OC)CC(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O

InChI

InChI=1S/C30H29F2N7O4/c1-36(16-30(42,17-37-19-33-18-34-37)26-12-7-23(31)13-27(26)32)14-21-3-8-24(9-4-21)38-20-35-39(29(38)41)15-28(40)22-5-10-25(43-2)11-6-22/h3-13,18-20,42H,14-17H2,1-2H3

InChIKey

FQIHNCGXHSUDGV-UHFFFAOYSA-N

Compound name

4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-1,2,4-triazol-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]+	590.23218	233.7
[M+Na]+	612.21412	240.2
[M-H]-	588.21762	241.7
[M+NH4]+	607.25872	230.8
[M+K]+	628.18806	233.1
[M+H-H2O]+	572.22216	218.2
[M+HCOO]-	634.22310	246.8
[M+CH3COO]-	648.23875	257.7
[M+Na-2H]-	610.19957	230.9
[M]+	589.22435	237.9
[M]-	589.22545	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.23218

233.7

[M+Na]+

612.21412

240.2

[M-H]-

588.21762

241.7

[M+NH4]+

607.25872

230.8

[M+K]+

628.18806

233.1

[M+H-H2O]+

572.22216

218.2

[M+HCOO]-

634.22310

246.8

[M+CH3COO]-

648.23875

257.7

[M+Na-2H]-

610.19957

230.9

[M]+

589.22435

237.9

[M]-

589.22545

237.9

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

Chembl383338

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe