PubChemLite - Azddmec-tp (C10H17N6O12P3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N=[N+]=[N-]

InChI

InChI=1S/C10H17N6O12P3/c1-5-3-16(10(17)13-9(5)11)8-2-6(14-15-12)7(26-8)4-25-30(21,22)28-31(23,24)27-29(18,19)20/h3,6-8H,2,4H2,1H3,(H,21,22)(H,23,24)(H2,11,13,17)(H2,18,19,20)/t6-,7+,8+/m0/s1

InChIKey

WWMLOTXNERUZCY-XLPZGREQSA-N

Compound name

[[(2S,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-azidooxolan-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]+	507.01900	196.6
[M+Na]+	529.00094	201.3
[M-H]-	505.00444	195.7
[M+NH4]+	524.04554	198.8
[M+K]+	544.97488	198.5
[M+H-H2O]+	489.00898	184.7
[M+HCOO]-	551.00992	201.5
[M+CH3COO]-	565.02557	233.1
[M+Na-2H]-	526.98639	213.9
[M]+	506.01117	205.3
[M]-	506.01227	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.01900

196.6

[M+Na]+

529.00094

201.3

[M-H]-

505.00444

195.7

[M+NH4]+

524.04554

198.8

[M+K]+

544.97488

198.5

[M+H-H2O]+

489.00898

184.7

[M+HCOO]-

551.00992

201.5

[M+CH3COO]-

565.02557

233.1

[M+Na-2H]-

526.98639

213.9

[M]+

506.01117

205.3

[M]-

506.01227

205.3

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

Azddmec-tp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe