PubChemLite - Ddu-5'-(meoala)(pho)po2 (C19H24N3O8P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1CC[C@@H](O1)N2C=CC(=O)NC2=O)OC3=CC=CC=C3

InChI

InChI=1S/C19H24N3O8P/c1-13(18(24)27-2)21-31(26,30-14-6-4-3-5-7-14)28-12-15-8-9-17(29-15)22-11-10-16(23)20-19(22)25/h3-7,10-11,13,15,17H,8-9,12H2,1-2H3,(H,21,26)(H,20,23,25)/t13-,15-,17+,31?/m0/s1

InChIKey

GKDJHGHVCFYEAQ-DQISBKHPSA-N

Compound name

methyl (2S)-2-[[[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]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]+	454.13738	198.1
[M+Na]+	476.11932	200.7
[M-H]-	452.12282	203.2
[M+NH4]+	471.16392	202.6
[M+K]+	492.09326	201.1
[M+H-H2O]+	436.12736	185.7
[M+HCOO]-	498.12830	219.2
[M+CH3COO]-	512.14395	228.4
[M+Na-2H]-	474.10477	196.7
[M]+	453.12955	201.4
[M]-	453.13065	201.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.13738

198.1

[M+Na]+

476.11932

200.7

[M-H]-

452.12282

203.2

[M+NH4]+

471.16392

202.6

[M+K]+

492.09326

201.1

[M+H-H2O]+

436.12736

185.7

[M+HCOO]-

498.12830

219.2

[M+CH3COO]-

512.14395

228.4

[M+Na-2H]-

474.10477

196.7

[M]+

453.12955

201.4

[M]-

453.13065

201.4

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

Ddu-5'-(meoala)(pho)po2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe