PubChemLite - Chembl4453082 (C28H35F2N9O2)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=CC=C1N2CCN(CC2)CCC3=NN=NN3CC(CN4C=NC=N4)(C5=C(C=C(C=C5)F)F)O

InChI

InChI=1S/C28H35F2N9O2/c1-2-3-16-41-26-7-5-4-6-25(26)37-14-12-36(13-15-37)11-10-27-33-34-35-39(27)19-28(40,18-38-21-31-20-32-38)23-9-8-22(29)17-24(23)30/h4-9,17,20-21,40H,2-3,10-16,18-19H2,1H3

InChIKey

GVFQOEVRUFAXLV-UHFFFAOYSA-N

Compound name

1-[5-[2-[4-(2-butoxyphenyl)piperazin-1-yl]ethyl]tetrazol-1-yl]-2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

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]+	568.29548	231.8
[M+Na]+	590.27742	236.9
[M-H]-	566.28092	233.2
[M+NH4]+	585.32202	225.8
[M+K]+	606.25136	226.9
[M+H-H2O]+	550.28546	214.6
[M+HCOO]-	612.28640	236.2
[M+CH3COO]-	626.30205	233.8
[M+Na-2H]-	588.26287	227.2
[M]+	567.28765	230.9
[M]-	567.28875	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.29548

231.8

[M+Na]+

590.27742

236.9

[M-H]-

566.28092

233.2

[M+NH4]+

585.32202

225.8

[M+K]+

606.25136

226.9

[M+H-H2O]+

550.28546

214.6

[M+HCOO]-

612.28640

236.2

[M+CH3COO]-

626.30205

233.8

[M+Na-2H]-

588.26287

227.2

[M]+

567.28765

230.9

[M]-

567.28875

230.9

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

Chembl4453082

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe