PubChemLite - Lmp517 (C22H19FN2O5)

Structural Information

Molecular Formula

SMILES

C1OC2=C(O1)C=C3C(=C2)C4=C(C3=O)C5=C(C=C(C=C5)F)C(=O)N4CCCNCCO

InChI

InChI=1S/C22H19FN2O5/c23-12-2-3-13-16(8-12)22(28)25(6-1-4-24-5-7-26)20-14-9-17-18(30-11-29-17)10-15(14)21(27)19(13)20/h2-3,8-10,24,26H,1,4-7,11H2

InChIKey

YFHMWOJCGJARKT-UHFFFAOYSA-N

Compound name

16-fluoro-20-[3-(2-hydroxyethylamino)propyl]-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-11,19-dione

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]+	411.13508	197.4
[M+Na]+	433.11702	209.3
[M+NH4]+	428.16162	203.6
[M+K]+	449.09096	206.4
[M-H]-	409.12052	200.5
[M+Na-2H]-	431.10247	196.0
[M]+	410.12725	199.8
[M]-	410.12835	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.13508

197.4

[M+Na]+

433.11702

209.3

[M+NH4]+

428.16162

203.6

[M+K]+

449.09096

206.4

[M-H]-

409.12052

200.5

[M+Na-2H]-

431.10247

196.0

[M]+

410.12725

199.8

[M]-

410.12835

199.8

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

Lmp517

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe