PubChemLite - Hdp-ppen-a (C29H52N5O4P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOCCCOP(=O)(CC/C=C\CN1C=NC2=C(N=CN=C21)N)O

InChI

InChI=1S/C29H52N5O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-21-37-22-19-23-38-39(35,36)24-18-15-16-20-34-26-33-27-28(30)31-25-32-29(27)34/h15-16,25-26H,2-14,17-24H2,1H3,(H,35,36)(H2,30,31,32)/b16-15-

InChIKey

LEJNWRZOGVSOON-NXVVXOECSA-N

Compound name

[(Z)-5-(6-aminopurin-9-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]+	566.38298	248.4
[M+Na]+	588.36492	248.2
[M-H]-	564.36842	242.0
[M+NH4]+	583.40952	249.1
[M+K]+	604.33886	241.7
[M+H-H2O]+	548.37296	233.7
[M+HCOO]-	610.37390	265.7
[M+CH3COO]-	624.38955	255.4
[M+Na-2H]-	586.35037	243.3
[M]+	565.37515	259.0
[M]-	565.37625	259.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.38298

248.4

[M+Na]+

588.36492

248.2

[M-H]-

564.36842

242.0

[M+NH4]+

583.40952

249.1

[M+K]+

604.33886

241.7

[M+H-H2O]+

548.37296

233.7

[M+HCOO]-

610.37390

265.7

[M+CH3COO]-

624.38955

255.4

[M+Na-2H]-

586.35037

243.3

[M]+

565.37515

259.0

[M]-

565.37625

259.0

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

Hdp-ppen-a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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