PubChemLite - Chembl189942 (C24H23FN4O4)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)F)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C(=O)O)C)C

InChI

InChI=1S/C24H23FN4O4/c1-4-29-21-17(23(30)28(3)18-6-8-20(25)27-22(18)29)12-15(13-26-21)9-10-33-19-7-5-16(24(31)32)11-14(19)2/h5-8,11-13H,4,9-10H2,1-3H3,(H,31,32)

InChIKey

UCDZIPQDLFQWSK-UHFFFAOYSA-N

Compound name

4-[2-(2-ethyl-5-fluoro-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]-3-methylbenzoic 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]+	451.17760	211.1
[M+Na]+	473.15954	220.7
[M-H]-	449.16304	214.0
[M+NH4]+	468.20414	216.3
[M+K]+	489.13348	219.0
[M+H-H2O]+	433.16758	198.7
[M+HCOO]-	495.16852	221.8
[M+CH3COO]-	509.18417	218.0
[M+Na-2H]-	471.14499	211.1
[M]+	450.16977	212.4
[M]-	450.17087	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.17760

211.1

[M+Na]+

473.15954

220.7

[M-H]-

449.16304

214.0

[M+NH4]+

468.20414

216.3

[M+K]+

489.13348

219.0

[M+H-H2O]+

433.16758

198.7

[M+HCOO]-

495.16852

221.8

[M+CH3COO]-

509.18417

218.0

[M+Na-2H]-

471.14499

211.1

[M]+

450.16977

212.4

[M]-

450.17087

212.4

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

Chembl189942

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe