PubChemLite - So324 (C20H24N3O8P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(N[C@@H](C)C(=O)OC)OC3=CC=CC=C3

InChI

InChI=1S/C20H24N3O8P/c1-13-11-23(20(26)21-18(13)24)17-10-9-16(30-17)12-29-32(27,22-14(2)19(25)28-3)31-15-7-5-4-6-8-15/h4-11,14,16-17H,12H2,1-3H3,(H,22,27)(H,21,24,26)/t14-,16-,17+,32?/m0/s1

InChIKey

KSYQFBRGFAUSLN-VRWHETOPSA-N

Compound name

methyl (2S)-2-[[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-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]+	466.13738	202.7
[M+Na]+	488.11932	206.7
[M-H]-	464.12282	208.5
[M+NH4]+	483.16392	207.0
[M+K]+	504.09326	206.8
[M+H-H2O]+	448.12736	190.3
[M+HCOO]-	510.12830	224.8
[M+CH3COO]-	524.14395	232.3
[M+Na-2H]-	486.10477	201.0
[M]+	465.12955	208.0
[M]-	465.13065	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.13738

202.7

[M+Na]+

488.11932

206.7

[M-H]-

464.12282

208.5

[M+NH4]+

483.16392

207.0

[M+K]+

504.09326

206.8

[M+H-H2O]+

448.12736

190.3

[M+HCOO]-

510.12830

224.8

[M+CH3COO]-

524.14395

232.3

[M+Na-2H]-

486.10477

201.0

[M]+

465.12955

208.0

[M]-

465.13065

208.0

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

So324

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe