PubChemLite - Schembl10503747 (C21H26FN3O3)

Structural Information

Molecular Formula

SMILES

CCNCC1CCN(C1)C2=C(C=C3C4=C2CCC(N4C=C(C3=O)C(=O)O)C)F

InChI

InChI=1S/C21H26FN3O3/c1-3-23-9-13-6-7-24(10-13)19-14-5-4-12(2)25-11-16(21(27)28)20(26)15(18(14)25)8-17(19)22/h8,11-13,23H,3-7,9-10H2,1-2H3,(H,27,28)

InChIKey

MYJDCDYMCUZFKB-UHFFFAOYSA-N

Compound name

8-[3-(ethylaminomethyl)pyrrolidin-1-yl]-7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-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]+	388.20311	193.9
[M+Na]+	410.18505	200.5
[M-H]-	386.18855	196.1
[M+NH4]+	405.22965	206.1
[M+K]+	426.15899	194.5
[M+H-H2O]+	370.19309	184.2
[M+HCOO]-	432.19403	205.8
[M+CH3COO]-	446.20968	225.7
[M+Na-2H]-	408.17050	191.5
[M]+	387.19528	192.3
[M]-	387.19638	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.20311

193.9

[M+Na]+

410.18505

200.5

[M-H]-

386.18855

196.1

[M+NH4]+

405.22965

206.1

[M+K]+

426.15899

194.5

[M+H-H2O]+

370.19309

184.2

[M+HCOO]-

432.19403

205.8

[M+CH3COO]-

446.20968

225.7

[M+Na-2H]-

408.17050

191.5

[M]+

387.19528

192.3

[M]-

387.19638

192.3

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

Schembl10503747

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe