PubChemLite - Schembl13917395 (C26H23F2N7O7S)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)N4C=NC(=N4)C(=O)NS(=O)(=O)C5=CC=C(C=C5)F)C

InChI

InChI=1S/C26H23F2N7O7S/c1-26(2)25-31-19(20(36)24(39)34(25)9-10-42-26)22(37)29-12-14-3-4-16(28)11-18(14)35-13-30-21(32-35)23(38)33-43(40,41)17-7-5-15(27)6-8-17/h3-8,11,13,36H,9-10,12H2,1-2H3,(H,29,37)(H,33,38)

InChIKey

WVKBFUVEISFUIX-UHFFFAOYSA-N

Compound name

N-[[4-fluoro-2-[3-[(4-fluorophenyl)sulfonylcarbamoyl]-1,2,4-triazol-1-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]+	616.14205	237.2
[M+Na]+	638.12399	244.8
[M-H]-	614.12749	242.7
[M+NH4]+	633.16859	234.4
[M+K]+	654.09793	240.3
[M+H-H2O]+	598.13203	225.3
[M+HCOO]-	660.13297	242.2
[M+CH3COO]-	674.14862	261.4
[M+Na-2H]-	636.10944	238.5
[M]+	615.13422	240.4
[M]-	615.13532	240.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

616.14205

237.2

[M+Na]+

638.12399

244.8

[M-H]-

614.12749

242.7

[M+NH4]+

633.16859

234.4

[M+K]+

654.09793

240.3

[M+H-H2O]+

598.13203

225.3

[M+HCOO]-

660.13297

242.2

[M+CH3COO]-

674.14862

261.4

[M+Na-2H]-

636.10944

238.5

[M]+

615.13422

240.4

[M]-

615.13532

240.4

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

Schembl13917395

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe