PubChemLite - Nsc633065 (C34H58FN3O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)N2C=C(C(=O)NC2=O)F)N)OC(=O)CCCCCCCCCCC)O

InChI

InChI=1S/C34H58FN3O8/c1-3-5-7-9-11-13-15-17-19-21-27(39)44-24-26-30(41)31(46-28(40)22-20-18-16-14-12-10-8-6-4-2)29(36)33(45-26)38-23-25(35)32(42)37-34(38)43/h23,26,29-31,33,41H,3-22,24,36H2,1-2H3,(H,37,42,43)

InChIKey

LDLCHPSKVZAGIV-UHFFFAOYSA-N

Compound name

[5-amino-4-dodecanoyloxy-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxan-2-yl]methyl dodecanoate

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]+	656.42808	265.2
[M+Na]+	678.41002	263.6
[M-H]-	654.41352	262.3
[M+NH4]+	673.45462	246.2
[M+K]+	694.38396	259.1
[M+H-H2O]+	638.41806	252.1
[M+HCOO]-	700.41900	261.8
[M+CH3COO]-	714.43465	273.6
[M+Na-2H]-	676.39547	253.2
[M]+	655.42025	272.0
[M]-	655.42135	272.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

656.42808

265.2

[M+Na]+

678.41002

263.6

[M-H]-

654.41352

262.3

[M+NH4]+

673.45462

246.2

[M+K]+

694.38396

259.1

[M+H-H2O]+

638.41806

252.1

[M+HCOO]-

700.41900

261.8

[M+CH3COO]-

714.43465

273.6

[M+Na-2H]-

676.39547

253.2

[M]+

655.42025

272.0

[M]-

655.42135

272.0

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

Nsc633065

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe