PubChemLite - Schembl12827959 (C24H20F2N4O4)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC=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/C24H20F2N4O4/c1-27-23(31)12-2-4-13(5-3-12)34-14-6-9-18(28-10-14)29-24(32)30-21-15-11-33-22-17(26)8-7-16(25)20(22)19(15)21/h2-10,15,19,21H,11H2,1H3,(H,27,31)(H2,28,29,30,32)/t15-,19-,21-/m1/s1

InChIKey

FRIKLQLNWWUTKN-QFIXIFRTSA-N

Compound name

4-[6-[[(1S,1aR,7bR)-4,7-difluoro-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]carbamoylamino]pyridin-3-yl]oxy-N-methylbenzamide

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]+	467.15254	203.3
[M+Na]+	489.13448	211.3
[M-H]-	465.13798	211.4
[M+NH4]+	484.17908	205.3
[M+K]+	505.10842	205.8
[M+H-H2O]+	449.14252	191.4
[M+HCOO]-	511.14346	220.0
[M+CH3COO]-	525.15911	210.5
[M+Na-2H]-	487.11993	206.6
[M]+	466.14471	205.4
[M]-	466.14581	205.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.15254

203.3

[M+Na]+

489.13448

211.3

[M-H]-

465.13798

211.4

[M+NH4]+

484.17908

205.3

[M+K]+

505.10842

205.8

[M+H-H2O]+

449.14252

191.4

[M+HCOO]-

511.14346

220.0

[M+CH3COO]-

525.15911

210.5

[M+Na-2H]-

487.11993

206.6

[M]+

466.14471

205.4

[M]-

466.14581

205.4

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

Schembl12827959

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe