PubChemLite - Schembl13917566 (C21H26N4O6S)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3N4CCCCS4(=O)=O)C

InChI

InChI=1S/C21H26N4O6S/c1-21(2)20-23-16(17(26)19(28)24(20)10-11-31-21)18(27)22-13-14-7-3-4-8-15(14)25-9-5-6-12-32(25,29)30/h3-4,7-8,26H,5-6,9-13H2,1-2H3,(H,22,27)

InChIKey

YJCVCXGISPCDEA-UHFFFAOYSA-N

Compound name

N-[[2-(1,1-dioxothiazinan-2-yl)phenyl]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]+	463.16460	203.8
[M+Na]+	485.14654	210.6
[M-H]-	461.15004	208.9
[M+NH4]+	480.19114	210.6
[M+K]+	501.12048	207.4
[M+H-H2O]+	445.15458	193.7
[M+HCOO]-	507.15552	210.1
[M+CH3COO]-	521.17117	230.9
[M+Na-2H]-	483.13199	206.7
[M]+	462.15677	204.8
[M]-	462.15787	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.16460

203.8

[M+Na]+

485.14654

210.6

[M-H]-

461.15004

208.9

[M+NH4]+

480.19114

210.6

[M+K]+

501.12048

207.4

[M+H-H2O]+

445.15458

193.7

[M+HCOO]-

507.15552

210.1

[M+CH3COO]-

521.17117

230.9

[M+Na-2H]-

483.13199

206.7

[M]+

462.15677

204.8

[M]-

462.15787

204.8

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

Schembl13917566

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe