PubChemLite - 3'-azido-3'-deoxythymidin-5'-yl o-(8-hydroxyoctyl) carbonate (C19H29N5O7)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)OCCCCCCCCO)N=[N+]=[N-]

InChI

InChI=1S/C19H29N5O7/c1-13-11-24(18(27)21-17(13)26)16-10-14(22-23-20)15(31-16)12-30-19(28)29-9-7-5-3-2-4-6-8-25/h11,14-16,25H,2-10,12H2,1H3,(H,21,26,27)/t14-,15+,16+/m0/s1

InChIKey

RGLHAGUTVZIGCP-ARFHVFGLSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 8-hydroxyoctyl carbonate

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]+	440.21398	203.3
[M+Na]+	462.19592	206.4
[M-H]-	438.19942	207.6
[M+NH4]+	457.24052	208.9
[M+K]+	478.16986	199.2
[M+H-H2O]+	422.20396	197.3
[M+HCOO]-	484.20490	224.5
[M+CH3COO]-	498.22055	226.1
[M+Na-2H]-	460.18137	205.9
[M]+	439.20615	205.9
[M]-	439.20725	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.21398

203.3

[M+Na]+

462.19592

206.4

[M-H]-

438.19942

207.6

[M+NH4]+

457.24052

208.9

[M+K]+

478.16986

199.2

[M+H-H2O]+

422.20396

197.3

[M+HCOO]-

484.20490

224.5

[M+CH3COO]-

498.22055

226.1

[M+Na-2H]-

460.18137

205.9

[M]+

439.20615

205.9

[M]-

439.20725

205.9

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

3'-azido-3'-deoxythymidin-5'-yl o-(8-hydroxyoctyl) carbonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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