PubChemLite - Tb47 (C29H29F3N4O3)

Structural Information

Molecular Formula

SMILES

CC1=NN2C=CC(=CC2=C1C(=O)NCC3=CC=C(C=C3)N4CCC(CC4)C5=CC=C(C=C5)OC(F)(F)F)OC

InChI

InChI=1S/C29H29F3N4O3/c1-19-27(26-17-25(38-2)13-16-36(26)34-19)28(37)33-18-20-3-7-23(8-4-20)35-14-11-22(12-15-35)21-5-9-24(10-6-21)39-29(30,31)32/h3-10,13,16-17,22H,11-12,14-15,18H2,1-2H3,(H,33,37)

InChIKey

HQECXZKIRDUGLC-UHFFFAOYSA-N

Compound name

5-methoxy-2-methyl-N-[[4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide

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]+	539.22648	231.1
[M+Na]+	561.20842	236.8
[M-H]-	537.21192	236.7
[M+NH4]+	556.25302	233.8
[M+K]+	577.18236	229.2
[M+H-H2O]+	521.21646	215.3
[M+HCOO]-	583.21740	241.7
[M+CH3COO]-	597.23305	235.9
[M+Na-2H]-	559.19387	228.6
[M]+	538.21865	228.8
[M]-	538.21975	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.22648

231.1

[M+Na]+

561.20842

236.8

[M-H]-

537.21192

236.7

[M+NH4]+

556.25302

233.8

[M+K]+

577.18236

229.2

[M+H-H2O]+

521.21646

215.3

[M+HCOO]-

583.21740

241.7

[M+CH3COO]-

597.23305

235.9

[M+Na-2H]-

559.19387

228.6

[M]+

538.21865

228.8

[M]-

538.21975

228.8

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

Tb47

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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