2,4(1h,3h)-pyrimidinedione, 1-[3-azido-2,3-dideoxy-5-o-[(ethoxycarbonyl)(2-phenylethoxy)phosphinyl]-.beta.-d-erythro-pentofuranosyl]-5-methyl- (C21H26N5O8P)

Structural Information

Molecular Formula

SMILES

CCOC(=O)P(=O)(OCCC1=CC=CC=C1)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)N=[N+]=[N-]

InChI

InChI=1S/C21H26N5O8P/c1-3-31-21(29)35(30,32-10-9-15-7-5-4-6-8-15)33-13-17-16(24-25-22)11-18(34-17)26-12-14(2)19(27)23-20(26)28/h4-8,12,16-18H,3,9-11,13H2,1-2H3,(H,23,27,28)/t16-,17+,18+,35?/m0/s1

InChIKey

GOUPBLGHGILULV-IYKQBRMZSA-N

Compound name

ethyl [[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-phenylethoxy)phosphoryl]formate

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]+	508.159176	212.6
[M+Na]+	530.141118	214.7
[M-H]-	506.144624	220.7
[M+NH4]+	525.185723	215.5
[M+K]+	546.115058	209.3
[M+H-H2O]+	490.149160	203.4
[M+HCOO]-	552.150101	239.2
[M+CH3COO]-	566.165751	239.5
[M+Na-2H]-	528.126566	216.6
[M]+	507.15135142	215.4
[M]-	507.15244858	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.159176

212.6

[M+Na]+

530.141118

214.7

[M-H]-

506.144624

220.7

[M+NH4]+

525.185723

215.5

[M+K]+

546.115058

209.3

[M+H-H2O]+

490.149160

203.4

[M+HCOO]-

552.150101

239.2

[M+CH3COO]-

566.165751

239.5

[M+Na-2H]-

528.126566

216.6

[M]+

507.15135142

215.4

[M]-

507.15244858

215.4

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

2,4(1h,3h)-pyrimidinedione, 1-[3-azido-2,3-dideoxy-5-o-[(ethoxycarbonyl)(2-phenylethoxy)phosphinyl]-.beta.-d-erythro-pentofuranosyl]-5-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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