Snap-6201 (C30H35F2N5O5)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(N(C(=O)N1)C(=O)NCCCN2CCC(CC2)(C3=CC=CC=C3)C(=O)OC)C4=CC(=C(C=C4)F)F)C(=O)N

InChI

InChI=1S/C30H35F2N5O5/c1-3-23-24(26(33)38)25(19-10-11-21(31)22(32)18-19)37(29(41)35-23)28(40)34-14-7-15-36-16-12-30(13-17-36,27(39)42-2)20-8-5-4-6-9-20/h4-6,8-11,18,25H,3,7,12-17H2,1-2H3,(H2,33,38)(H,34,40)(H,35,41)

InChIKey

YCUQRVLXIFFFNB-UHFFFAOYSA-N

Compound name

methyl 1-[3-[[5-carbamoyl-4-(3,4-difluorophenyl)-6-ethyl-2-oxo-1,4-dihydropyrimidine-3-carbonyl]amino]propyl]-4-phenylpiperidine-4-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]+	584.267876	240.9
[M+Na]+	606.249818	242.5
[M-H]-	582.253324	243.8
[M+NH4]+	601.294423	239.4
[M+K]+	622.223758	236.7
[M+H-H2O]+	566.257860	226.2
[M+HCOO]-	628.258801	247.3
[M+CH3COO]-	642.274451	261.2
[M+Na-2H]-	604.235266	233.7
[M]+	583.26005142	234.0
[M]-	583.26114858	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.267876

240.9

[M+Na]+

606.249818

242.5

[M-H]-

582.253324

243.8

[M+NH4]+

601.294423

239.4

[M+K]+

622.223758

236.7

[M+H-H2O]+

566.257860

226.2

[M+HCOO]-

628.258801

247.3

[M+CH3COO]-

642.274451

261.2

[M+Na-2H]-

604.235266

233.7

[M]+

583.26005142

234.0

[M]-

583.26114858

234.0

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

Snap-6201

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe