PubChemLite - Abt-255 free base (C21H24FN3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CN2C1=C(C=C(C2=O)C(=O)O)C3CC3)F)N4C[C@@H]5CCCN[C@@H]5C4

InChI

InChI=1S/C21H24FN3O3/c1-11-18-14(12-4-5-12)7-15(21(27)28)20(26)25(18)9-16(22)19(11)24-8-13-3-2-6-23-17(13)10-24/h7,9,12-13,17,23H,2-6,8,10H2,1H3,(H,27,28)/t13-,17+/m0/s1

InChIKey

LPFFKRSIFTURFF-SUMWQHHRSA-N

Compound name

8-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-7-fluoro-9-methyl-4-oxoquinolizine-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]+	386.18746	196.4
[M+Na]+	408.16940	205.4
[M-H]-	384.17290	200.0
[M+NH4]+	403.21400	201.8
[M+K]+	424.14334	196.2
[M+H-H2O]+	368.17744	186.9
[M+HCOO]-	430.17838	204.7
[M+CH3COO]-	444.19403	203.0
[M+Na-2H]-	406.15485	192.0
[M]+	385.17963	193.5
[M]-	385.18073	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.18746

196.4

[M+Na]+

408.16940

205.4

[M-H]-

384.17290

200.0

[M+NH4]+

403.21400

201.8

[M+K]+

424.14334

196.2

[M+H-H2O]+

368.17744

186.9

[M+HCOO]-

430.17838

204.7

[M+CH3COO]-

444.19403

203.0

[M+Na-2H]-

406.15485

192.0

[M]+

385.17963

193.5

[M]-

385.18073

193.5

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

Abt-255 free base

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe