PubChemLite - Hdp-hpmp-5fu (C27H50FN2O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOCCCOP(=O)(CO[C@@H](CN1C=C(C(=O)NC1=O)F)CO)O

InChI

InChI=1S/C27H50FN2O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-36-18-16-19-38-39(34,35)23-37-24(22-31)20-30-21-25(28)26(32)29-27(30)33/h21,24,31H,2-20,22-23H2,1H3,(H,34,35)(H,29,32,33)/t24-/m0/s1

InChIKey

YOTYGLQEDKOVAP-DEOSSOPVSA-N

Compound name

[(2S)-1-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic 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]+	581.33614	224.1
[M+Na]+	603.31808	229.0
[M-H]-	579.32158	216.8
[M+NH4]+	598.36268	225.2
[M+K]+	619.29202	222.2
[M+H-H2O]+	563.32612	215.7
[M+HCOO]-	625.32706	238.9
[M+CH3COO]-	639.34271	251.1
[M+Na-2H]-	601.30353	207.9
[M]+	580.32831	220.6
[M]-	580.32941	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.33614

224.1

[M+Na]+

603.31808

229.0

[M-H]-

579.32158

216.8

[M+NH4]+

598.36268

225.2

[M+K]+

619.29202

222.2

[M+H-H2O]+

563.32612

215.7

[M+HCOO]-

625.32706

238.9

[M+CH3COO]-

639.34271

251.1

[M+Na-2H]-

601.30353

207.9

[M]+

580.32831

220.6

[M]-

580.32941

220.6

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

Hdp-hpmp-5fu

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe