PubChemLite - Gs 7356 (C19H25N4O6P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OCCC1=CC=CC=C1)NP2(=O)CO[C@H](CO2)CN3C=CC(=NC3=O)N

InChI

InChI=1S/C19H25N4O6P/c1-14(18(24)27-10-8-15-5-3-2-4-6-15)22-30(26)13-28-16(12-29-30)11-23-9-7-17(20)21-19(23)25/h2-7,9,14,16H,8,10-13H2,1H3,(H,22,26)(H2,20,21,25)/t14-,16-,30?/m0/s1

InChIKey

PVROTLPXYPJVNC-BDASDRCFSA-N

Compound name

2-phenylethyl (2S)-2-[[(5S)-5-[(4-amino-2-oxopyrimidin-1-yl)methyl]-2-oxo-1,4,2lambda5-dioxaphosphinan-2-yl]amino]propanoate

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]+	437.15846	203.6
[M+Na]+	459.14040	206.7
[M-H]-	435.14390	209.5
[M+NH4]+	454.18500	207.9
[M+K]+	475.11434	207.0
[M+H-H2O]+	419.14844	189.6
[M+HCOO]-	481.14938	224.5
[M+CH3COO]-	495.16503	231.9
[M+Na-2H]-	457.12585	202.9
[M]+	436.15063	204.4
[M]-	436.15173	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.15846

203.6

[M+Na]+

459.14040

206.7

[M-H]-

435.14390

209.5

[M+NH4]+

454.18500

207.9

[M+K]+

475.11434

207.0

[M+H-H2O]+

419.14844

189.6

[M+HCOO]-

481.14938

224.5

[M+CH3COO]-

495.16503

231.9

[M+Na-2H]-

457.12585

202.9

[M]+

436.15063

204.4

[M]-

436.15173

204.4

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

Gs 7356

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe