PubChemLite - 3'-5-metriazol-dttp (C13H20N5O13P3)

Structural Information

Molecular Formula

SMILES

CC1=CN=NN1[C@H]2C[C@@H](O[C@@H]2COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N3C=C(C(=O)NC3=O)C

InChI

InChI=1S/C13H20N5O13P3/c1-7-5-17(13(20)15-12(7)19)11-3-9(18-8(2)4-14-16-18)10(29-11)6-28-33(24,25)31-34(26,27)30-32(21,22)23/h4-5,9-11H,3,6H2,1-2H3,(H,24,25)(H,26,27)(H,15,19,20)(H2,21,22,23)/t9-,10+,11+/m0/s1

InChIKey

YPUGXMNDEQXSQO-HBNTYKKESA-N

Compound name

[hydroxy-[[(2S,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-(5-methyltriazol-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

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]+	548.03432	199.7
[M+Na]+	570.01626	205.1
[M-H]-	546.01976	193.9
[M+NH4]+	565.06086	198.9
[M+K]+	585.99020	197.2
[M+H-H2O]+	530.02430	184.1
[M+HCOO]-	592.02524	201.6
[M+CH3COO]-	606.04089	235.7
[M+Na-2H]-	568.00171	188.8
[M]+	547.02649	188.1
[M]-	547.02759	188.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.03432

199.7

[M+Na]+

570.01626

205.1

[M-H]-

546.01976

193.9

[M+NH4]+

565.06086

198.9

[M+K]+

585.99020

197.2

[M+H-H2O]+

530.02430

184.1

[M+HCOO]-

592.02524

201.6

[M+CH3COO]-

606.04089

235.7

[M+Na-2H]-

568.00171

188.8

[M]+

547.02649

188.1

[M]-

547.02759

188.1

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

3'-5-metriazol-dttp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe