PubChemLite - 3'-azido-3'-deoxy-thymidine, 5'-cyclohexyl phosphonate (C16H23N5O6P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H22N5O6P/c1-10-8-21(16(23)18-15(10)22)14-7-12(19-20-17)13(26-14)9-25-28(24)27-11-5-3-2-4-6-11/h8,11-14H,2-7,9H2,1H3/p+1/t12-,13+,14+/m0/s1

InChIKey

LYIFYYXVVJTREW-BFHYXJOUSA-O

Compound name

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

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]+	413.14586	190.2
[M+Na]+	435.12780	191.6
[M-H]-	411.13130	197.6
[M+NH4]+	430.17240	196.7
[M+K]+	451.10174	180.3
[M+H-H2O]+	395.13584	184.3
[M+HCOO]-	457.13678	214.8
[M+CH3COO]-	471.15243	215.2
[M+Na-2H]-	433.11325	194.2
[M]+	412.13803	184.8
[M]-	412.13913	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.14586

190.2

[M+Na]+

435.12780

191.6

[M-H]-

411.13130

197.6

[M+NH4]+

430.17240

196.7

[M+K]+

451.10174

180.3

[M+H-H2O]+

395.13584

184.3

[M+HCOO]-

457.13678

214.8

[M+CH3COO]-

471.15243

215.2

[M+Na-2H]-

433.11325

194.2

[M]+

412.13803

184.8

[M]-

412.13913

184.8

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

3'-azido-3'-deoxy-thymidine, 5'-cyclohexyl phosphonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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