L-771688 (C28H33F2N5O5)

Structural Information

Molecular Formula

SMILES

COCC1=C([C@@H](N(C(=O)N1)C(=O)NCCCN2CCC(CC2)C3=CC=CC=N3)C4=CC(=C(C=C4)F)F)C(=O)OC

InChI

InChI=1S/C28H33F2N5O5/c1-39-17-23-24(26(36)40-2)25(19-7-8-20(29)21(30)16-19)35(28(38)33-23)27(37)32-12-5-13-34-14-9-18(10-15-34)22-6-3-4-11-31-22/h3-4,6-8,11,16,18,25H,5,9-10,12-15,17H2,1-2H3,(H,32,37)(H,33,38)/t25-/m0/s1

InChIKey

FFXFCSQUTLDLAR-VWLOTQADSA-N

Compound name

methyl (4S)-4-(3,4-difluorophenyl)-6-(methoxymethyl)-2-oxo-3-[3-(4-pyridin-2-ylpiperidin-1-yl)propylcarbamoyl]-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]+	558.252276	236.6
[M+Na]+	580.234218	238.7
[M-H]-	556.237724	238.6
[M+NH4]+	575.278823	233.3
[M+K]+	596.208158	231.9
[M+H-H2O]+	540.242260	220.3
[M+HCOO]-	602.243201	242.5
[M+CH3COO]-	616.258851	253.1
[M+Na-2H]-	578.219666	229.9
[M]+	557.24445142	231.6
[M]-	557.24554858	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.252276

236.6

[M+Na]+

580.234218

238.7

[M-H]-

556.237724

238.6

[M+NH4]+

575.278823

233.3

[M+K]+

596.208158

231.9

[M+H-H2O]+

540.242260

220.3

[M+HCOO]-

602.243201

242.5

[M+CH3COO]-

616.258851

253.1

[M+Na-2H]-

578.219666

229.9

[M]+

557.24445142

231.6

[M]-

557.24554858

231.6

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

L-771688

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe