Schembl13917459 (C21H24N4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(NC2=C1C=C(C=C2)CNC(=O)C3=C(C(=O)N4CCOC(C4=N3)(C)C)O)C

InChI

InChI=1S/C21H24N4O4/c1-11-12(2)23-15-6-5-13(9-14(11)15)10-22-18(27)16-17(26)19(28)25-7-8-29-21(3,4)20(25)24-16/h5-6,9,23,26H,7-8,10H2,1-4H3,(H,22,27)

InChIKey

YWDPRJZCVSCWSR-UHFFFAOYSA-N

Compound name

N-[(2,3-dimethyl-1H-indol-5-yl)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]+	397.187026	196.5
[M+Na]+	419.168968	207.0
[M-H]-	395.172474	200.6
[M+NH4]+	414.213573	207.2
[M+K]+	435.142908	201.8
[M+H-H2O]+	379.177010	187.5
[M+HCOO]-	441.177951	210.2
[M+CH3COO]-	455.193601	205.6
[M+Na-2H]-	417.154416	198.4
[M]+	396.17920142	199.6
[M]-	396.18029858	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.187026

196.5

[M+Na]+

419.168968

207.0

[M-H]-

395.172474

200.6

[M+NH4]+

414.213573

207.2

[M+K]+

435.142908

201.8

[M+H-H2O]+

379.177010

187.5

[M+HCOO]-

441.177951

210.2

[M+CH3COO]-

455.193601

205.6

[M+Na-2H]-

417.154416

198.4

[M]+

396.17920142

199.6

[M]-

396.18029858

199.6

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

Schembl13917459

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe