Cdp-2-glycerol (C12H21N3O13P2)

Structural Information

Molecular Formula

SMILES

C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC(CO)CO)O)O

InChI

InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(26-11)5-25-29(21,22)28-30(23,24)27-6(3-16)4-17/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t7-,9-,10-,11-/m1/s1

InChIKey

YPKWBIWRQWQACN-QCNRFFRDSA-N

Compound name

[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 1,3-dihydroxypropan-2-yl 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]+	478.062236	195.6
[M+Na]+	500.044178	198.7
[M-H]-	476.047684	191.2
[M+NH4]+	495.088783	195.3
[M+K]+	516.018118	194.9
[M+H-H2O]+	460.052220	181.4
[M+HCOO]-	522.053161	198.1
[M+CH3COO]-	536.068811	225.5
[M+Na-2H]-	498.029626	201.9
[M]+	477.05441142	189.9
[M]-	477.05550858	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.062236

195.6

[M+Na]+

500.044178

198.7

[M-H]-

476.047684

191.2

[M+NH4]+

495.088783

195.3

[M+K]+

516.018118

194.9

[M+H-H2O]+

460.052220

181.4

[M+HCOO]-

522.053161

198.1

[M+CH3COO]-

536.068811

225.5

[M+Na-2H]-

498.029626

201.9

[M]+

477.05441142

189.9

[M]-

477.05550858

189.9

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

Cdp-2-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe