PubChemLite - Snap-7941 (C31H37F2N5O6)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=CC(=C1)C2CCN(CC2)CCCNC(=O)N3[C@H](C(=C(NC3=O)COC)C(=O)OC)C4=CC(=C(C=C4)F)F

InChI

InChI=1S/C31H37F2N5O6/c1-19(39)35-23-7-4-6-21(16-23)20-10-14-37(15-11-20)13-5-12-34-30(41)38-28(22-8-9-24(32)25(33)17-22)27(29(40)44-3)26(18-43-2)36-31(38)42/h4,6-9,16-17,20,28H,5,10-15,18H2,1-3H3,(H,34,41)(H,35,39)(H,36,42)/t28-/m0/s1

InChIKey

FWMHZWMPUWAUPL-NDEPHWFRSA-N

Compound name

methyl (4S)-3-[3-[4-(3-acetamidophenyl)piperidin-1-yl]propylcarbamoyl]-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-1,4-dihydropyrimidine-5-carboxylate

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]+	614.27848	246.6
[M+Na]+	636.26042	252.8
[M+NH4]+	631.30502	245.7
[M+K]+	652.23436	248.9
[M-H]-	612.26392	247.0
[M+Na-2H]-	634.24587	247.5
[M]+	613.27065	246.6
[M]-	613.27175	246.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.27848

246.6

[M+Na]+

636.26042

252.8

[M+NH4]+

631.30502

245.7

[M+K]+

652.23436

248.9

[M-H]-

612.26392

247.0

[M+Na-2H]-

634.24587

247.5

[M]+

613.27065

246.6

[M]-

613.27175

246.6

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

Snap-7941

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe