PubChemLite - Chembl323261 (C21H26N3O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H26N3O9P/c1-13-11-24(21(27)22-19(13)25)18-10-9-17(32-18)12-31-34(28,23-14(2)20(26)30-4)33-16-7-5-15(29-3)6-8-16/h5-11,14,17-18H,12H2,1-4H3,(H,23,28)(H,22,25,27)/t14?,17-,18+,34?/m0/s1

InChIKey

ZXSVYVWRZXSVLR-ADVIUVPZSA-N

Compound name

methyl 2-[[(4-methoxyphenoxy)-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]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]+	496.14794	208.7
[M+Na]+	518.12988	212.6
[M-H]-	494.13338	214.6
[M+NH4]+	513.17448	211.9
[M+K]+	534.10382	213.6
[M+H-H2O]+	478.13792	196.2
[M+HCOO]-	540.13886	230.5
[M+CH3COO]-	554.15451	238.9
[M+Na-2H]-	516.11533	206.4
[M]+	495.14011	216.1
[M]-	495.14121	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.14794

208.7

[M+Na]+

518.12988

212.6

[M-H]-

494.13338

214.6

[M+NH4]+

513.17448

211.9

[M+K]+

534.10382

213.6

[M+H-H2O]+

478.13792

196.2

[M+HCOO]-

540.13886

230.5

[M+CH3COO]-

554.15451

238.9

[M+Na-2H]-

516.11533

206.4

[M]+

495.14011

216.1

[M]-

495.14121

216.1

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

Chembl323261

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe