PubChemLite - Chembl138205 (C28H28FNO4)

Structural Information

Molecular Formula

SMILES

C1CCCC2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC(=CC=C4)NC(=O)C5=CC=C(C=C5)F)O

InChI

InChI=1S/C28H28FNO4/c29-20-14-12-18(13-15-20)27(32)30-21-7-5-6-19(16-21)24(17-10-11-17)25-26(31)22-8-3-1-2-4-9-23(22)34-28(25)33/h5-7,12-17,24,31H,1-4,8-11H2,(H,30,32)

InChIKey

FSRFQRYFKGWZTR-UHFFFAOYSA-N

Compound name

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-4-fluorobenzamide

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]+	462.20751	170.5
[M+Na]+	484.18945	174.5
[M-H]-	460.19295	175.4
[M+NH4]+	479.23405	171.7
[M+K]+	500.16339	173.4
[M+H-H2O]+	444.19749	165.1
[M+HCOO]-	506.19843	177.1
[M+CH3COO]-	520.21408	173.4
[M+Na-2H]-	482.17490	168.9
[M]+	461.19968	170.1
[M]-	461.20078	170.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.20751

170.5

[M+Na]+

484.18945

174.5

[M-H]-

460.19295

175.4

[M+NH4]+

479.23405

171.7

[M+K]+

500.16339

173.4

[M+H-H2O]+

444.19749

165.1

[M+HCOO]-

506.19843

177.1

[M+CH3COO]-

520.21408

173.4

[M+Na-2H]-

482.17490

168.9

[M]+

461.19968

170.1

[M]-

461.20078

170.1

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

Chembl138205

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe