Fosquidone (C28H22NO6P)

Structural Information

Molecular Formula

SMILES

CC1C2=CC=CC=C2CN3C1=C4C(=C3)C(=O)C5=C(C4=O)C=CC=C5OP(=O)(O)OCC6=CC=CC=C6

InChI

InChI=1S/C28H22NO6P/c1-17-20-11-6-5-10-19(20)14-29-15-22-25(26(17)29)27(30)21-12-7-13-23(24(21)28(22)31)35-36(32,33)34-16-18-8-3-2-4-9-18/h2-13,15,17H,14,16H2,1H3,(H,32,33)

InChIKey

UXTSQCOOUJTIAC-UHFFFAOYSA-N

Compound name

benzyl (3-methyl-14,21-dioxo-11-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1,4,6,8,12,15(20),16,18-octaen-16-yl) hydrogen phosphate

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]+	500.125746	217.8
[M+Na]+	522.107688	224.2
[M-H]-	498.111194	223.9
[M+NH4]+	517.152293	227.5
[M+K]+	538.081628	219.3
[M+H-H2O]+	482.115730	204.8
[M+HCOO]-	544.116671	234.2
[M+CH3COO]-	558.132321	242.3
[M+Na-2H]-	520.093136	217.2
[M]+	499.11792142	220.7
[M]-	499.11901858	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.125746

217.8

[M+Na]+

522.107688

224.2

[M-H]-

498.111194

223.9

[M+NH4]+

517.152293

227.5

[M+K]+

538.081628

219.3

[M+H-H2O]+

482.115730

204.8

[M+HCOO]-

544.116671

234.2

[M+CH3COO]-

558.132321

242.3

[M+Na-2H]-

520.093136

217.2

[M]+

499.11792142

220.7

[M]-

499.11901858

220.7

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

Fosquidone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe