PubChemLite - Afabicin (C23H24N3O7P)

Structural Information

Molecular Formula

SMILES

CC1=C(OC2=CC=CC=C12)CN(C)C(=O)/C=C/C3=CC4=C(N=C3)N(C(=O)CC4)COP(=O)(O)O

InChI

InChI=1S/C23H24N3O7P/c1-15-18-5-3-4-6-19(18)33-20(15)13-25(2)21(27)9-7-16-11-17-8-10-22(28)26(23(17)24-12-16)14-32-34(29,30)31/h3-7,9,11-12H,8,10,13-14H2,1-2H3,(H2,29,30,31)/b9-7+

InChIKey

HFYMDQMXVPJNTH-VQHVLOKHSA-N

Compound name

[6-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-oxo-3,4-dihydro-1,8-naphthyridin-1-yl]methyl dihydrogen phosphate

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]+	486.14248	210.7
[M+Na]+	508.12442	220.1
[M+NH4]+	503.16902	213.0
[M+K]+	524.09836	219.2
[M-H]-	484.12792	211.7
[M+Na-2H]-	506.10987	211.7
[M]+	485.13465	211.7
[M]-	485.13575	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.14248

210.7

[M+Na]+

508.12442

220.1

[M+NH4]+

503.16902

213.0

[M+K]+

524.09836

219.2

[M-H]-

484.12792

211.7

[M+Na-2H]-

506.10987

211.7

[M]+

485.13465

211.7

[M]-

485.13575

211.7

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

Afabicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe