PubChemLite - Schembl1478004 (C23H19F2N5O4)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=NC=C(C=C1)OC2=CN=C(C=C2)NC(=O)N[C@@H]3[C@H]4[C@@H]3C5=C(C=CC(=C5OC4)F)F

InChI

InChI=1S/C23H19F2N5O4/c1-26-22(31)16-6-2-11(8-27-16)34-12-3-7-17(28-9-12)29-23(32)30-20-13-10-33-21-15(25)5-4-14(24)19(21)18(13)20/h2-9,13,18,20H,10H2,1H3,(H,26,31)(H2,28,29,30,32)/t13-,18-,20-/m1/s1

InChIKey

MIDRBTSEQWIFIX-CFSSXQINSA-N

Compound name

5-[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]pyridin-3-yl]oxy-N-methylpyridine-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]+	468.14778	207.0
[M+Na]+	490.12972	215.4
[M-H]-	466.13322	214.0
[M+NH4]+	485.17432	207.6
[M+K]+	506.10366	209.4
[M+H-H2O]+	450.13776	194.6
[M+HCOO]-	512.13870	222.8
[M+CH3COO]-	526.15435	213.7
[M+Na-2H]-	488.11517	210.6
[M]+	467.13995	209.2
[M]-	467.14105	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.14778

207.0

[M+Na]+

490.12972

215.4

[M-H]-

466.13322

214.0

[M+NH4]+

485.17432

207.6

[M+K]+

506.10366

209.4

[M+H-H2O]+

450.13776

194.6

[M+HCOO]-

512.13870

222.8

[M+CH3COO]-

526.15435

213.7

[M+Na-2H]-

488.11517

210.6

[M]+

467.13995

209.2

[M]-

467.14105

209.2

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

Schembl1478004

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe