PubChemLite - Schembl13917445 (C22H24FN7O5)

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=[N+]=[N-])C

InChI

InChI=1S/C22H24FN7O5/c1-22(2)21-27-17(18(32)20(34)29(21)7-8-35-22)19(33)25-10-12-3-4-13(23)9-15(12)30-14(11-26-28-24)5-6-16(30)31/h3-4,9,14,32H,5-8,10-11H2,1-2H3,(H,25,33)/t14-/m1/s1

InChIKey

ASORZHNSPFYDHL-CQSZACIVSA-N

Compound name

N-[[2-[(2R)-2-(azidomethyl)-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]+	486.18956	212.2
[M+Na]+	508.17150	217.6
[M-H]-	484.17500	219.8
[M+NH4]+	503.21610	217.6
[M+K]+	524.14544	208.8
[M+H-H2O]+	468.17954	204.3
[M+HCOO]-	530.18048	230.0
[M+CH3COO]-	544.19613	242.3
[M+Na-2H]-	506.15695	216.4
[M]+	485.18173	209.1
[M]-	485.18283	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.18956

212.2

[M+Na]+

508.17150

217.6

[M-H]-

484.17500

219.8

[M+NH4]+

503.21610

217.6

[M+K]+

524.14544

208.8

[M+H-H2O]+

468.17954

204.3

[M+HCOO]-

530.18048

230.0

[M+CH3COO]-

544.19613

242.3

[M+Na-2H]-

506.15695

216.4

[M]+

485.18173

209.1

[M]-

485.18283

209.1

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

Schembl13917445

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe