PubChemLite - Cdp-n,n-dimethylethanolamine (C13H24N4O11P2)

Structural Information

Molecular Formula

SMILES

CN(C)CCOP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O

InChI

InChI=1S/C13H24N4O11P2/c1-16(2)5-6-25-29(21,22)28-30(23,24)26-7-8-10(18)11(19)12(27-8)17-4-3-9(14)15-13(17)20/h3-4,8,10-12,18-19H,5-7H2,1-2H3,(H,21,22)(H,23,24)(H2,14,15,20)/t8-,10-,11-,12-/m1/s1

InChIKey

FOYCPAILIPEVBT-HJQYOEGKSA-N

Compound name

[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-(dimethylamino)ethyl 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]+	475.09895	195.4
[M+Na]+	497.08089	196.8
[M-H]-	473.08439	193.9
[M+NH4]+	492.12549	198.2
[M+K]+	513.05483	201.0
[M+H-H2O]+	457.08893	182.8
[M+HCOO]-	519.08987	218.7
[M+CH3COO]-	533.10552	234.1
[M+Na-2H]-	495.06634	195.2
[M]+	474.09112	199.8
[M]-	474.09222	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.09895

195.4

[M+Na]+

497.08089

196.8

[M-H]-

473.08439

193.9

[M+NH4]+

492.12549

198.2

[M+K]+

513.05483

201.0

[M+H-H2O]+

457.08893

182.8

[M+HCOO]-

519.08987

218.7

[M+CH3COO]-

533.10552

234.1

[M+Na-2H]-

495.06634

195.2

[M]+

474.09112

199.8

[M]-

474.09222

199.8

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

Cdp-n,n-dimethylethanolamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe