1580437-19-9 (C28H38FN5O3)

Structural Information

Molecular Formula

SMILES

CC1(CN2CCC1CC2)NC(=O)C3CCN(CC3)C4=NC=C(C(=N4)C5=CC=C(C=C5)OCCCOC)F

InChI

InChI=1S/C28H38FN5O3/c1-28(19-33-12-10-22(28)11-13-33)32-26(35)21-8-14-34(15-9-21)27-30-18-24(29)25(31-27)20-4-6-23(7-5-20)37-17-3-16-36-2/h4-7,18,21-22H,3,8-17,19H2,1-2H3,(H,32,35)

InChIKey

FFGWZGVANNJWCP-UHFFFAOYSA-N

Compound name

1-[5-fluoro-4-[4-(3-methoxypropoxy)phenyl]pyrimidin-2-yl]-N-(3-methyl-1-azabicyclo[2.2.2]octan-3-yl)piperidine-4-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]+	512.303146	219.8
[M+Na]+	534.285088	218.9
[M-H]-	510.288594	216.5
[M+NH4]+	529.329693	225.2
[M+K]+	550.259028	213.5
[M+H-H2O]+	494.293130	203.7
[M+HCOO]-	556.294071	219.0
[M+CH3COO]-	570.309721	221.0
[M+Na-2H]-	532.270536	223.1
[M]+	511.29532142	217.7
[M]-	511.29641858	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.303146

219.8

[M+Na]+

534.285088

218.9

[M-H]-

510.288594

216.5

[M+NH4]+

529.329693

225.2

[M+K]+

550.259028

213.5

[M+H-H2O]+

494.293130

203.7

[M+HCOO]-

556.294071

219.0

[M+CH3COO]-

570.309721

221.0

[M+Na-2H]-

532.270536

223.1

[M]+

511.29532142

217.7

[M]-

511.29641858

217.7

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

1580437-19-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe