PubChemLite - Hdp-ppen-c (C28H52N3O5P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOCCCOP(=O)(CC/C=C\CN1C=CC(=NC1=O)N)O

InChI

InChI=1S/C28H52N3O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-35-24-19-25-36-37(33,34)26-18-15-16-21-31-22-20-27(29)30-28(31)32/h15-16,20,22H,2-14,17-19,21,23-26H2,1H3,(H,33,34)(H2,29,30,32)/b16-15-

InChIKey

VRDRZBIKQMBXAM-NXVVXOECSA-N

Compound name

[(Z)-5-(4-amino-2-oxopyrimidin-1-yl)pent-3-enyl]-(3-hexadecoxypropoxy)phosphinic acid

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]+	542.37172	242.8
[M+Na]+	564.35366	242.0
[M-H]-	540.35716	237.5
[M+NH4]+	559.39826	221.5
[M+K]+	580.32760	236.1
[M+H-H2O]+	524.36170	229.1
[M+HCOO]-	586.36264	239.6
[M+CH3COO]-	600.37829	251.9
[M+Na-2H]-	562.33911	236.7
[M]+	541.36389	252.9
[M]-	541.36499	252.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.37172

242.8

[M+Na]+

564.35366

242.0

[M-H]-

540.35716

237.5

[M+NH4]+

559.39826

221.5

[M+K]+

580.32760

236.1

[M+H-H2O]+

524.36170

229.1

[M+HCOO]-

586.36264

239.6

[M+CH3COO]-

600.37829

251.9

[M+Na-2H]-

562.33911

236.7

[M]+

541.36389

252.9

[M]-

541.36499

252.9

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

Hdp-ppen-c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe