PubChemLite - Schembl8574320 (C22H20F3N5O4)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)NC1CCN(C1)C2=NC3=C(C=C(C(=O)N3C=C2F)C(=O)O)C4=C(C=C(C=C4)F)F)N

InChI

InChI=1S/C22H20F3N5O4/c1-10(26)20(31)27-12-4-5-29(8-12)19-17(25)9-30-18(28-19)14(7-15(21(30)32)22(33)34)13-3-2-11(23)6-16(13)24/h2-3,6-7,9-10,12H,4-5,8,26H2,1H3,(H,27,31)(H,33,34)/t10-,12?/m0/s1

InChIKey

BVDCHCYTNRKNOW-NUHJPDEHSA-N

Compound name

2-[3-[[(2S)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-9-(2,4-difluorophenyl)-3-fluoro-6-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid

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]+	476.15401	209.7
[M+Na]+	498.13595	217.3
[M-H]-	474.13945	212.1
[M+NH4]+	493.18055	214.6
[M+K]+	514.10989	211.0
[M+H-H2O]+	458.14399	197.1
[M+HCOO]-	520.14493	221.0
[M+CH3COO]-	534.16058	242.4
[M+Na-2H]-	496.12140	204.0
[M]+	475.14618	205.2
[M]-	475.14728	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.15401

209.7

[M+Na]+

498.13595

217.3

[M-H]-

474.13945

212.1

[M+NH4]+

493.18055

214.6

[M+K]+

514.10989

211.0

[M+H-H2O]+

458.14399

197.1

[M+HCOO]-

520.14493

221.0

[M+CH3COO]-

534.16058

242.4

[M+Na-2H]-

496.12140

204.0

[M]+

475.14618

205.2

[M]-

475.14728

205.2

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

Schembl8574320

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe