PubChemLite - 2,4(1h,3h)-pyrimidinedione, 1-[5-o-[(2-amino-2-oxoethyl)(cyclohexyloxy)phosphinyl]-3-azido-2,3-dideoxy-.beta.-d-erythro-pentofuranosyl]-5-methyl- (C18H27N6O7P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(CC(=O)N)OC3CCCCC3)N=[N+]=[N-]

InChI

InChI=1S/C18H27N6O7P/c1-11-8-24(18(27)21-17(11)26)16-7-13(22-23-20)14(30-16)9-29-32(28,10-15(19)25)31-12-5-3-2-4-6-12/h8,12-14,16H,2-7,9-10H2,1H3,(H2,19,25)(H,21,26,27)/t13-,14+,16+,32?/m0/s1

InChIKey

OUQNWSSAGVEAIP-PGAYIGTMSA-N

Compound name

2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-cyclohexyloxyphosphoryl]acetamide

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]+	471.17516	199.9
[M+Na]+	493.15710	200.0
[M-H]-	469.16060	206.7
[M+NH4]+	488.20170	203.8
[M+K]+	509.13104	194.7
[M+H-H2O]+	453.16514	191.6
[M+HCOO]-	515.16608	223.8
[M+CH3COO]-	529.18173	235.2
[M+Na-2H]-	491.14255	202.7
[M]+	470.16733	195.1
[M]-	470.16843	195.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.17516

199.9

[M+Na]+

493.15710

200.0

[M-H]-

469.16060

206.7

[M+NH4]+

488.20170

203.8

[M+K]+

509.13104

194.7

[M+H-H2O]+

453.16514

191.6

[M+HCOO]-

515.16608

223.8

[M+CH3COO]-

529.18173

235.2

[M+Na-2H]-

491.14255

202.7

[M]+

470.16733

195.1

[M]-

470.16843

195.1

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-[5-o-[(2-amino-2-oxoethyl)(cyclohexyloxy)phosphinyl]-3-azido-2,3-dideoxy-.beta.-d-erythro-pentofuranosyl]-5-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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