PubChemLite - Ec-cdv (C28H54N3O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCOP(=O)(CO[C@@H](CN1C=CC(=NC1=O)N)CO)O

InChI

InChI=1S/C28H54N3O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-37-38(34,35)25-36-26(24-32)23-31-21-20-27(29)30-28(31)33/h20-21,26,32H,2-19,22-25H2,1H3,(H,34,35)(H2,29,30,33)/t26-/m0/s1

InChIKey

WOWAJBVMJXPVBA-SANMLTNESA-N

Compound name

[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-icosoxyphosphinic 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]+	560.38228	246.0
[M+Na]+	582.36422	232.3
[M-H]-	558.36772	217.0
[M+NH4]+	577.40882	224.3
[M+K]+	598.33816	239.2
[M+H-H2O]+	542.37226	232.4
[M+HCOO]-	604.37320	237.8
[M+CH3COO]-	618.38885	253.7
[M+Na-2H]-	580.34967	238.7
[M]+	559.37445	219.9
[M]-	559.37555	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.38228

246.0

[M+Na]+

582.36422

232.3

[M-H]-

558.36772

217.0

[M+NH4]+

577.40882

224.3

[M+K]+

598.33816

239.2

[M+H-H2O]+

542.37226

232.4

[M+HCOO]-

604.37320

237.8

[M+CH3COO]-

618.38885

253.7

[M+Na-2H]-

580.34967

238.7

[M]+

559.37445

219.9

[M]-

559.37555

219.9

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

Ec-cdv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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