PubChemLite - Btrx-335140 (C25H32FN5O2)

Structural Information

Molecular Formula

SMILES

CCC1=CC2=C(C(=C(N=C2C(=C1)F)N3CCC(CC3)NC4CCOCC4)C5=NC(=NO5)C)C

InChI

InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3

InChIKey

CQOJHAJWCDJEAT-UHFFFAOYSA-N

Compound name

1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-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]+	454.26128	217.8
[M+Na]+	476.24322	223.9
[M-H]-	452.24672	225.3
[M+NH4]+	471.28782	220.4
[M+K]+	492.21716	218.1
[M+H-H2O]+	436.25126	203.3
[M+HCOO]-	498.25220	226.7
[M+CH3COO]-	512.26785	223.6
[M+Na-2H]-	474.22867	214.0
[M]+	453.25345	214.6
[M]-	453.25455	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.26128

217.8

[M+Na]+

476.24322

223.9

[M-H]-

452.24672

225.3

[M+NH4]+

471.28782

220.4

[M+K]+

492.21716

218.1

[M+H-H2O]+

436.25126

203.3

[M+HCOO]-

498.25220

226.7

[M+CH3COO]-

512.26785

223.6

[M+Na-2H]-

474.22867

214.0

[M]+

453.25345

214.6

[M]-

453.25455

214.6

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

Btrx-335140

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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