PubChemLite - Chembl208075 (C33H35F2N7O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)CN2C(=O)N(C=N2)C3=CC=C(C=C3)CN(C)CC(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O

InChI

InChI=1S/C33H35F2N7O3/c1-32(2,3)25-9-7-24(8-10-25)30(43)17-42-31(44)41(22-38-42)27-12-5-23(6-13-27)16-39(4)18-33(45,19-40-21-36-20-37-40)28-14-11-26(34)15-29(28)35/h5-15,20-22,45H,16-19H2,1-4H3

InChIKey

LSWLKAFCGMFKJA-UHFFFAOYSA-N

Compound name

2-[2-(4-tert-butylphenyl)-2-oxoethyl]-4-[4-[[[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]-methylamino]methyl]phenyl]-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]+	616.28418	244.5
[M+Na]+	638.26612	250.3
[M-H]-	614.26962	252.5
[M+NH4]+	633.31072	240.9
[M+K]+	654.24006	242.7
[M+H-H2O]+	598.27416	229.5
[M+HCOO]-	660.27510	254.9
[M+CH3COO]-	674.29075	263.5
[M+Na-2H]-	636.25157	241.5
[M]+	615.27635	247.8
[M]-	615.27745	247.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.28418

244.5

[M+Na]+

638.26612

250.3

[M-H]-

614.26962

252.5

[M+NH4]+

633.31072

240.9

[M+K]+

654.24006

242.7

[M+H-H2O]+

598.27416

229.5

[M+HCOO]-

660.27510

254.9

[M+CH3COO]-

674.29075

263.5

[M+Na-2H]-

636.25157

241.5

[M]+

615.27635

247.8

[M]-

615.27745

247.8

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

Chembl208075

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe