PubChemLite - Schembl4036617 (C22H26FN5O5)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)N4[C@H](CCC4=O)CN)C

InChI

InChI=1S/C22H26FN5O5/c1-22(2)21-26-17(18(30)20(32)27(21)7-8-33-22)19(31)25-11-12-3-4-13(23)9-15(12)28-14(10-24)5-6-16(28)29/h3-4,9,14,30H,5-8,10-11,24H2,1-2H3,(H,25,31)/t14-/m1/s1

InChIKey

SDBVKZUYSCZPAI-CQSZACIVSA-N

Compound name

N-[[2-[(2R)-2-(aminomethyl)-5-oxopyrrolidin-1-yl]-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-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]+	460.19908	210.0
[M+Na]+	482.18102	217.4
[M-H]-	458.18452	215.0
[M+NH4]+	477.22562	216.4
[M+K]+	498.15496	213.0
[M+H-H2O]+	442.18906	199.2
[M+HCOO]-	504.19000	221.8
[M+CH3COO]-	518.20565	238.5
[M+Na-2H]-	480.16647	207.4
[M]+	459.19125	208.3
[M]-	459.19235	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.19908

210.0

[M+Na]+

482.18102

217.4

[M-H]-

458.18452

215.0

[M+NH4]+

477.22562

216.4

[M+K]+

498.15496

213.0

[M+H-H2O]+

442.18906

199.2

[M+HCOO]-

504.19000

221.8

[M+CH3COO]-

518.20565

238.5

[M+Na-2H]-

480.16647

207.4

[M]+

459.19125

208.3

[M]-

459.19235

208.3

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

Schembl4036617

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe