PubChemLite - Schembl22427034 (C23H21F2N5O5S)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(C=C1)N2C(=C3C(=N2)C[C@]4(CCOC5=C4C(=CC(=C5)F)F)NC3=O)NC(=O)CS(=O)(=O)C

InChI

InChI=1S/C23H21F2N5O5S/c1-12-3-4-17(26-10-12)30-21(27-18(31)11-36(2,33)34)19-15(29-30)9-23(28-22(19)32)5-6-35-16-8-13(24)7-14(25)20(16)23/h3-4,7-8,10H,5-6,9,11H2,1-2H3,(H,27,31)(H,28,32)/t23-/m0/s1

InChIKey

WWHHALBVCASKPG-QHCPKHFHSA-N

Compound name

N-[(4R)-5,7-difluoro-2'-(5-methylpyridin-2-yl)-4'-oxospiro[2,3-dihydrochromene-4,6'-5,7-dihydropyrazolo[4,3-c]pyridine]-3'-yl]-2-methylsulfonylacetamide

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]+	518.13045	218.9
[M+Na]+	540.11239	228.2
[M-H]-	516.11589	221.3
[M+NH4]+	535.15699	223.8
[M+K]+	556.08633	222.3
[M+H-H2O]+	500.12043	208.4
[M+HCOO]-	562.12137	221.4
[M+CH3COO]-	576.13702	224.5
[M+Na-2H]-	538.09784	220.0
[M]+	517.12262	219.2
[M]-	517.12372	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.13045

218.9

[M+Na]+

540.11239

228.2

[M-H]-

516.11589

221.3

[M+NH4]+

535.15699

223.8

[M+K]+

556.08633

222.3

[M+H-H2O]+

500.12043

208.4

[M+HCOO]-

562.12137

221.4

[M+CH3COO]-

576.13702

224.5

[M+Na-2H]-

538.09784

220.0

[M]+

517.12262

219.2

[M]-

517.12372

219.2

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

Schembl22427034

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe