PubChemLite - Schembl13917393 (C26H29FN8O6)

Structural Information

Molecular Formula

SMILES

CC(=O)N1CCN(CC1)C(=O)C2=NN(C=N2)C3=C(C=CC(=C3)F)CNC(=O)C4=C(C(=O)N5CCOC(C5=N4)(C)C)O

InChI

InChI=1S/C26H29FN8O6/c1-15(36)32-6-8-33(9-7-32)24(40)21-29-14-35(31-21)18-12-17(27)5-4-16(18)13-28-22(38)19-20(37)23(39)34-10-11-41-26(2,3)25(34)30-19/h4-5,12,14,37H,6-11,13H2,1-3H3,(H,28,38)

InChIKey

UIZLCRDYMGSMJM-UHFFFAOYSA-N

Compound name

N-[[2-[3-(4-acetylpiperazine-1-carbonyl)-1,2,4-triazol-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]+	569.22668	234.1
[M+Na]+	591.20862	239.7
[M-H]-	567.21212	237.6
[M+NH4]+	586.25322	230.1
[M+K]+	607.18256	235.0
[M+H-H2O]+	551.21666	220.1
[M+HCOO]-	613.21760	236.8
[M+CH3COO]-	627.23325	236.9
[M+Na-2H]-	589.19407	229.1
[M]+	568.21885	232.5
[M]-	568.21995	232.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.22668

234.1

[M+Na]+

591.20862

239.7

[M-H]-

567.21212

237.6

[M+NH4]+

586.25322

230.1

[M+K]+

607.18256

235.0

[M+H-H2O]+

551.21666

220.1

[M+HCOO]-

613.21760

236.8

[M+CH3COO]-

627.23325

236.9

[M+Na-2H]-

589.19407

229.1

[M]+

568.21885

232.5

[M]-

568.21995

232.5

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

Schembl13917393

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe