PubChemLite - Chembl387396 (C22H23N2O11P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP3(=O)OCC4=C(O3)C=CC(=C4)C(OC(=O)C)OC(=O)C

InChI

InChI=1S/C22H23N2O11P/c1-12-9-24(22(28)23-20(12)27)19-7-5-17(34-19)11-31-36(29)30-10-16-8-15(4-6-18(16)35-36)21(32-13(2)25)33-14(3)26/h4-9,17,19,21H,10-11H2,1-3H3,(H,23,27,28)/t17-,19+,36?/m0/s1

InChIKey

SWUURCCMMOYVHD-QBRMMYSSSA-N

Compound name

[acetyloxy-[2-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-6-yl]methyl] acetate

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]+	523.11122	212.2
[M+Na]+	545.09316	217.5
[M-H]-	521.09666	220.2
[M+NH4]+	540.13776	214.6
[M+K]+	561.06710	221.4
[M+H-H2O]+	505.10120	200.8
[M+HCOO]-	567.10214	228.4
[M+CH3COO]-	581.11779	241.8
[M+Na-2H]-	543.07861	209.2
[M]+	522.10339	220.7
[M]-	522.10449	220.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.11122

212.2

[M+Na]+

545.09316

217.5

[M-H]-

521.09666

220.2

[M+NH4]+

540.13776

214.6

[M+K]+

561.06710

221.4

[M+H-H2O]+

505.10120

200.8

[M+HCOO]-

567.10214

228.4

[M+CH3COO]-

581.11779

241.8

[M+Na-2H]-

543.07861

209.2

[M]+

522.10339

220.7

[M]-

522.10449

220.7

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

Chembl387396

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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