PubChemLite - 3-[3-methyl-2-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]benzofuran-4-yl]oxy-n-(3-pyridylmethyl)propan-1-amine (C30H29F3N4O3)

Structural Information

Molecular Formula

SMILES

CC1=C(OC2=C1C(=CC=C2)OCCCNCC3=CN=CC=C3)COC4=CC=C(C=C4)C5=NN(C(=C5)C(F)(F)F)C

InChI

InChI=1S/C30H29F3N4O3/c1-20-27(19-39-23-11-9-22(10-12-23)24-16-28(30(31,32)33)37(2)36-24)40-26-8-3-7-25(29(20)26)38-15-5-14-35-18-21-6-4-13-34-17-21/h3-4,6-13,16-17,35H,5,14-15,18-19H2,1-2H3

InChIKey

CGGLCLBJONJAGJ-UHFFFAOYSA-N

Compound name

3-[[3-methyl-2-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine

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]+	551.22648	233.5
[M+Na]+	573.20842	241.7
[M-H]-	549.21192	241.3
[M+NH4]+	568.25302	236.8
[M+K]+	589.18236	234.8
[M+H-H2O]+	533.21646	219.0
[M+HCOO]-	595.21740	248.9
[M+CH3COO]-	609.23305	240.0
[M+Na-2H]-	571.19387	231.5
[M]+	550.21865	238.6
[M]-	550.21975	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.22648

233.5

[M+Na]+

573.20842

241.7

[M-H]-

549.21192

241.3

[M+NH4]+

568.25302

236.8

[M+K]+

589.18236

234.8

[M+H-H2O]+

533.21646

219.0

[M+HCOO]-

595.21740

248.9

[M+CH3COO]-

609.23305

240.0

[M+Na-2H]-

571.19387

231.5

[M]+

550.21865

238.6

[M]-

550.21975

238.6

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

3-[3-methyl-2-[[4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]phenoxy]methyl]benzofuran-4-yl]oxy-n-(3-pyridylmethyl)propan-1-amine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe