PubChemLite - Ole-ccdv (C27H48N3O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCOCCOP1(=O)CO[C@H](CO1)CN2C=CC(=NC2=O)N

InChI

InChI=1S/C27H48N3O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-33-20-21-35-37(32)24-34-25(23-36-37)22-30-18-17-26(28)29-27(30)31/h9-10,17-18,25H,2-8,11-16,19-24H2,1H3,(H2,28,29,31)/b10-9-/t25-,37?/m0/s1

InChIKey

QRAQQZZPERJCCC-NYDBHWKISA-N

Compound name

4-amino-1-[[(5S)-2-[2-[(Z)-heptadec-8-enoxy]ethoxy]-2-oxo-1,4,2lambda5-dioxaphosphinan-5-yl]methyl]pyrimidin-2-one

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]+	542.33534	239.5
[M+Na]+	564.31728	239.3
[M-H]-	540.32078	239.8
[M+NH4]+	559.36188	240.6
[M+K]+	580.29122	236.9
[M+H-H2O]+	524.32532	224.9
[M+HCOO]-	586.32626	257.4
[M+CH3COO]-	600.34191	251.5
[M+Na-2H]-	562.30273	234.5
[M]+	541.32751	247.7
[M]-	541.32861	247.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.33534

239.5

[M+Na]+

564.31728

239.3

[M-H]-

540.32078

239.8

[M+NH4]+

559.36188

240.6

[M+K]+

580.29122

236.9

[M+H-H2O]+

524.32532

224.9

[M+HCOO]-

586.32626

257.4

[M+CH3COO]-

600.34191

251.5

[M+Na-2H]-

562.30273

234.5

[M]+

541.32751

247.7

[M]-

541.32861

247.7

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

Ole-ccdv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe