PubChemLite - Lhc-165 (C29H32F2N3O7P)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OCCOCCC(F)(F)P(=O)(O)O)CCC2=CC3=C4C=CC(=CC4=NC(=C3N=C2)N)CCC(=O)O

InChI

InChI=1S/C29H32F2N3O7P/c1-18-14-22(41-13-12-40-11-10-29(30,31)42(37,38)39)7-6-21(18)5-2-20-15-24-23-8-3-19(4-9-26(35)36)16-25(23)34-28(32)27(24)33-17-20/h3,6-8,14-17H,2,4-5,9-13H2,1H3,(H2,32,34)(H,35,36)(H2,37,38,39)

InChIKey

SDLWKRZBLTZSEL-UHFFFAOYSA-N

Compound name

3-[5-amino-2-[2-[4-[2-(3,3-difluoro-3-phosphonopropoxy)ethoxy]-2-methylphenyl]ethyl]benzo[f][1,7]naphthyridin-8-yl]propanoic 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]+	604.20188	248.0
[M+Na]+	626.18382	251.5
[M-H]-	602.18732	245.3
[M+NH4]+	621.22842	246.8
[M+K]+	642.15776	247.2
[M+H-H2O]+	586.19186	232.5
[M+HCOO]-	648.19280	260.0
[M+CH3COO]-	662.20845	259.7
[M+Na-2H]-	624.16927	247.1
[M]+	603.19405	251.4
[M]-	603.19515	251.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.20188

248.0

[M+Na]+

626.18382

251.5

[M-H]-

602.18732

245.3

[M+NH4]+

621.22842

246.8

[M+K]+

642.15776

247.2

[M+H-H2O]+

586.19186

232.5

[M+HCOO]-

648.19280

260.0

[M+CH3COO]-

662.20845

259.7

[M+Na-2H]-

624.16927

247.1

[M]+

603.19405

251.4

[M]-

603.19515

251.4

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

Lhc-165

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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