PubChemLite - 3'-azido-3',5'-dideoxythymidine 5'-triphosphate (C10H16N5O12P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C10H16N5O12P3/c1-5-3-15(10(17)12-9(5)16)8-2-6(13-14-11)7(25-8)4-28(18,19)26-30(23,24)27-29(20,21)22/h3,6-8H,2,4H2,1H3,(H,18,19)(H,23,24)(H,12,16,17)(H2,20,21,22)/t6-,7+,8+/m0/s1

InChIKey

YHJUMQWPHWITST-XLPZGREQSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl-[hydroxy(phosphonooxy)phosphoryl]oxyphosphinic acid

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]+	492.00810	205.9
[M+Na]+	513.99004	217.3
[M-H]-	489.99354	219.3
[M+NH4]+	509.03464	213.1
[M+K]+	529.96398	199.2
[M+H-H2O]+	473.99808	176.1
[M+HCOO]-	535.99902	237.3
[M+CH3COO]-	550.01467	225.1
[M+Na-2H]-	511.97549	206.5
[M]+	491.00027	198.3
[M]-	491.00137	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.00810

205.9

[M+Na]+

513.99004

217.3

[M-H]-

489.99354

219.3

[M+NH4]+

509.03464

213.1

[M+K]+

529.96398

199.2

[M+H-H2O]+

473.99808

176.1

[M+HCOO]-

535.99902

237.3

[M+CH3COO]-

550.01467

225.1

[M+Na-2H]-

511.97549

206.5

[M]+

491.00027

198.3

[M]-

491.00137

198.3

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

3'-azido-3',5'-dideoxythymidine 5'-triphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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