PubChemLite - Ono-8430506 (C27H28FN3O3)

Structural Information

Molecular Formula

SMILES

C1CN(CC2=C1C3=C(N2CC4=CC=C(C=C4)F)N=CC=C3)C(=O)CC56CCC(C5)(CC6)C(=O)O

InChI

InChI=1S/C27H28FN3O3/c28-19-5-3-18(4-6-19)15-31-22-16-30(13-7-20(22)21-2-1-12-29-24(21)31)23(32)14-26-8-10-27(17-26,11-9-26)25(33)34/h1-6,12H,7-11,13-17H2,(H,33,34)

InChIKey

SGSFONPFVRRJLS-UHFFFAOYSA-N

Compound name

4-[2-[8-[(4-fluorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]bicyclo[2.2.1]heptane-1-carboxylic acid

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]+	462.21874	210.1
[M+Na]+	484.20068	216.6
[M-H]-	460.20418	215.2
[M+NH4]+	479.24528	225.7
[M+K]+	500.17462	209.5
[M+H-H2O]+	444.20872	199.6
[M+HCOO]-	506.20966	219.4
[M+CH3COO]-	520.22531	216.9
[M+Na-2H]-	482.18613	205.7
[M]+	461.21091	208.8
[M]-	461.21201	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.21874

210.1

[M+Na]+

484.20068

216.6

[M-H]-

460.20418

215.2

[M+NH4]+

479.24528

225.7

[M+K]+

500.17462

209.5

[M+H-H2O]+

444.20872

199.6

[M+HCOO]-

506.20966

219.4

[M+CH3COO]-

520.22531

216.9

[M+Na-2H]-

482.18613

205.7

[M]+

461.21091

208.8

[M]-

461.21201

208.8

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

Ono-8430506

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe