PubChemLite - Cdp-n-methylethanolamine (C12H22N4O11P2)

Structural Information

Molecular Formula

SMILES

CNCCOP(=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/C12H22N4O11P2/c1-14-3-5-24-28(20,21)27-29(22,23)25-6-7-9(17)10(18)11(26-7)16-4-2-8(13)15-12(16)19/h2,4,7,9-11,14,17-18H,3,5-6H2,1H3,(H,20,21)(H,22,23)(H2,13,15,19)/t7-,9-,10-,11-/m1/s1

InChIKey

RSPRLQAZJOAGFP-QCNRFFRDSA-N

Compound name

[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2-(methylamino)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]+	461.08330	192.2
[M+Na]+	483.06524	193.8
[M-H]-	459.06874	189.4
[M+NH4]+	478.10984	194.8
[M+K]+	499.03918	196.7
[M+H-H2O]+	443.07328	179.6
[M+HCOO]-	505.07422	215.2
[M+CH3COO]-	519.08987	228.5
[M+Na-2H]-	481.05069	192.9
[M]+	460.07547	194.9
[M]-	460.07657	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.08330

192.2

[M+Na]+

483.06524

193.8

[M-H]-

459.06874

189.4

[M+NH4]+

478.10984

194.8

[M+K]+

499.03918

196.7

[M+H-H2O]+

443.07328

179.6

[M+HCOO]-

505.07422

215.2

[M+CH3COO]-

519.08987

228.5

[M+Na-2H]-

481.05069

192.9

[M]+

460.07547

194.9

[M]-

460.07657

194.9

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

Cdp-n-methylethanolamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe