PubChemLite - 3'-dimetriazol-dttp (C14H22N5O13P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N3C(=C(N=N3)C)C

InChI

InChI=1S/C14H22N5O13P3/c1-7-5-18(14(21)15-13(7)20)12-4-10(19-9(3)8(2)16-17-19)11(30-12)6-29-34(25,26)32-35(27,28)31-33(22,23)24/h5,10-12H,4,6H2,1-3H3,(H,25,26)(H,27,28)(H,15,20,21)(H2,22,23,24)/t10-,11+,12+/m0/s1

InChIKey

PZIDXXPHORPBKG-QJPTWQEYSA-N

Compound name

[[(2S,3S,5R)-3-(4,5-dimethyltriazol-1-yl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] 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]+	562.04998	203.4
[M+Na]+	584.03192	209.1
[M-H]-	560.03542	198.0
[M+NH4]+	579.07652	202.7
[M+K]+	600.00586	200.6
[M+H-H2O]+	544.03996	188.2
[M+HCOO]-	606.04090	205.4
[M+CH3COO]-	620.05655	239.9
[M+Na-2H]-	582.01737	193.1
[M]+	561.04215	192.3
[M]-	561.04325	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.04998

203.4

[M+Na]+

584.03192

209.1

[M-H]-

560.03542

198.0

[M+NH4]+

579.07652

202.7

[M+K]+

600.00586

200.6

[M+H-H2O]+

544.03996

188.2

[M+HCOO]-

606.04090

205.4

[M+CH3COO]-

620.05655

239.9

[M+Na-2H]-

582.01737

193.1

[M]+

561.04215

192.3

[M]-

561.04325

192.3

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

3'-dimetriazol-dttp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe