PubChemLite - Dtxsid401026411 (C22H26N3O10P)

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=C(C=C3)C(=O)OC

InChI

InChI=1S/C22H26N3O10P/c1-13-11-25(22(29)23-19(13)26)18-10-9-17(34-18)12-33-36(30,24-14(2)20(27)31-3)35-16-7-5-15(6-8-16)21(28)32-4/h5-11,14,17-18H,12H2,1-4H3,(H,24,30)(H,23,26,29)/t14-,17-,18+,36?/m0/s1

InChIKey

UHZAUYPAIGYCEM-ZQTGVSKTSA-N

Compound name

methyl 4-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methoxy]phosphoryl]oxybenzoate

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]+	524.14284	212.4
[M+Na]+	546.12478	215.5
[M-H]-	522.12828	218.4
[M+NH4]+	541.16938	214.3
[M+K]+	562.09872	217.4
[M+H-H2O]+	506.13282	200.1
[M+HCOO]-	568.13376	233.3
[M+CH3COO]-	582.14941	243.8
[M+Na-2H]-	544.11023	209.3
[M]+	523.13501	220.2
[M]-	523.13611	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.14284

212.4

[M+Na]+

546.12478

215.5

[M-H]-

522.12828

218.4

[M+NH4]+

541.16938

214.3

[M+K]+

562.09872

217.4

[M+H-H2O]+

506.13282

200.1

[M+HCOO]-

568.13376

233.3

[M+CH3COO]-

582.14941

243.8

[M+Na-2H]-

544.11023

209.3

[M]+

523.13501

220.2

[M]-

523.13611

220.2

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

Dtxsid401026411

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe