PubChemLite - Pd 114980 (C20H24FN3O4)

Structural Information

Molecular Formula

SMILES

CCNCC1CCN(C1)C2=C(C=C3C4=C2OCC(N4C=C(C3=O)C(=O)O)C)F

InChI

InChI=1S/C20H24FN3O4/c1-3-22-7-12-4-5-23(8-12)17-15(21)6-13-16-19(17)28-10-11(2)24(16)9-14(18(13)25)20(26)27/h6,9,11-12,22H,3-5,7-8,10H2,1-2H3,(H,26,27)

InChIKey

LLCOQPLUQLDBRS-UHFFFAOYSA-N

Compound name

6-[3-(ethylaminomethyl)pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-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]+	390.18236	193.5
[M+Na]+	412.16430	200.6
[M-H]-	388.16780	196.6
[M+NH4]+	407.20890	204.2
[M+K]+	428.13824	196.3
[M+H-H2O]+	372.17234	183.9
[M+HCOO]-	434.17328	204.9
[M+CH3COO]-	448.18893	225.4
[M+Na-2H]-	410.14975	192.1
[M]+	389.17453	193.7
[M]-	389.17563	193.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.18236

193.5

[M+Na]+

412.16430

200.6

[M-H]-

388.16780

196.6

[M+NH4]+

407.20890

204.2

[M+K]+

428.13824

196.3

[M+H-H2O]+

372.17234

183.9

[M+HCOO]-

434.17328

204.9

[M+CH3COO]-

448.18893

225.4

[M+Na-2H]-

410.14975

192.1

[M]+

389.17453

193.7

[M]-

389.17563

193.7

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

Pd 114980

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe