PubChemLite - Chembl497751 (C21H24FN3O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CC[C@H](C4)CNC5CC5)F)C(=O)O

InChI

InChI=1S/C21H24FN3O4/c1-11-10-29-20-17-14(19(26)15(21(27)28)9-25(11)17)6-16(22)18(20)24-5-4-12(8-24)7-23-13-2-3-13/h6,9,11-13,23H,2-5,7-8,10H2,1H3,(H,27,28)/t11-,12-/m0/s1

InChIKey

GIPAOSLXKSJKEF-RYUDHWBXSA-N

Compound name

(2S)-6-[(3S)-3-[(cyclopropylamino)methyl]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]+	402.18236	194.2
[M+Na]+	424.16430	202.8
[M-H]-	400.16780	200.5
[M+NH4]+	419.20890	199.7
[M+K]+	440.13824	196.4
[M+H-H2O]+	384.17234	185.0
[M+HCOO]-	446.17328	205.4
[M+CH3COO]-	460.18893	202.0
[M+Na-2H]-	422.14975	192.6
[M]+	401.17453	196.0
[M]-	401.17563	196.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.18236

194.2

[M+Na]+

424.16430

202.8

[M-H]-

400.16780

200.5

[M+NH4]+

419.20890

199.7

[M+K]+

440.13824

196.4

[M+H-H2O]+

384.17234

185.0

[M+HCOO]-

446.17328

205.4

[M+CH3COO]-

460.18893

202.0

[M+Na-2H]-

422.14975

192.6

[M]+

401.17453

196.0

[M]-

401.17563

196.0

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

Chembl497751

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe