PubChemLite - Cdp-ethanolamine (C11H20N4O11P2)

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)OCCN)O)O

InChI

InChI=1S/C11H20N4O11P2/c12-2-4-23-27(19,20)26-28(21,22)24-5-6-8(16)9(17)10(25-6)15-3-1-7(13)14-11(15)18/h1,3,6,8-10,16-17H,2,4-5,12H2,(H,19,20)(H,21,22)(H2,13,14,18)/t6-,8-,9-,10-/m1/s1

InChIKey

WVIMUEUQJFPNDK-PEBGCTIMSA-N

Compound name

[2-aminoethoxy(hydroxy)phosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 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]+	447.06768	191.0
[M+Na]+	469.04962	191.8
[M+NH4]+	464.09422	188.2
[M+K]+	485.02356	199.2
[M-H]-	445.05312	185.8
[M+Na-2H]-	467.03507	186.5
[M]+	446.05985	188.2
[M]-	446.06095	188.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.06768

191.0

[M+Na]+

469.04962

191.8

[M+NH4]+

464.09422

188.2

[M+K]+

485.02356

199.2

[M-H]-

445.05312

185.8

[M+Na-2H]-

467.03507

186.5

[M]+

446.05985

188.2

[M]-

446.06095

188.2

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

Cdp-ethanolamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe