PubChemLite - 3'-azido-3'-deoxythymidine-5'-methyl(methyl lactyl)phosphate (C15H22N5O9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C15H22N5O9P/c1-8-6-20(15(23)17-13(8)21)12-5-10(18-19-16)11(28-12)7-27-30(24,26-4)29-9(2)14(22)25-3/h6,9-12H,5,7H2,1-4H3,(H,17,21,23)/t9?,10-,11+,12+,30?/m0/s1

InChIKey

NWBANAUVNPIAHN-RKAJYJFRSA-N

Compound name

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

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]+	448.12278	191.9
[M+Na]+	470.10472	195.6
[M-H]-	446.10822	197.6
[M+NH4]+	465.14932	216.9
[M+K]+	486.07866	192.7
[M+H-H2O]+	430.11276	185.2
[M+HCOO]-	492.11370	218.9
[M+CH3COO]-	506.12935	228.5
[M+Na-2H]-	468.09017	196.7
[M]+	447.11495	196.5
[M]-	447.11605	196.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.12278

191.9

[M+Na]+

470.10472

195.6

[M-H]-

446.10822

197.6

[M+NH4]+

465.14932

216.9

[M+K]+

486.07866

192.7

[M+H-H2O]+

430.11276

185.2

[M+HCOO]-

492.11370

218.9

[M+CH3COO]-

506.12935

228.5

[M+Na-2H]-

468.09017

196.7

[M]+

447.11495

196.5

[M]-

447.11605

196.5

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

3'-azido-3'-deoxythymidine-5'-methyl(methyl lactyl)phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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