PubChemLite - Chembl5094058 (C27H46N5O4P)

Structural Information

Molecular Formula

SMILES

C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)OCCCCCCCCCCCCCCCCC#C

InChI

InChI=1S/C27H46N5O4P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-37(33,34)23-35-24(2)20-32-22-31-25-26(28)29-21-30-27(25)32/h1,21-22,24H,4-20,23H2,2H3,(H,33,34)(H2,28,29,30)/t24-/m1/s1

InChIKey

SLBHFLYQMFUSNN-XMMPIXPASA-N

Compound name

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-octadec-17-ynoxyphosphinic 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]+	536.33602	222.8
[M+Na]+	558.31796	224.8
[M-H]-	534.32146	214.8
[M+NH4]+	553.36256	223.5
[M+K]+	574.29190	219.3
[M+H-H2O]+	518.32600	202.8
[M+HCOO]-	580.32694	234.1
[M+CH3COO]-	594.34259	251.0
[M+Na-2H]-	556.30341	217.6
[M]+	535.32819	225.3
[M]-	535.32929	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.33602

222.8

[M+Na]+

558.31796

224.8

[M-H]-

534.32146

214.8

[M+NH4]+

553.36256

223.5

[M+K]+

574.29190

219.3

[M+H-H2O]+

518.32600

202.8

[M+HCOO]-

580.32694

234.1

[M+CH3COO]-

594.34259

251.0

[M+Na-2H]-

556.30341

217.6

[M]+

535.32819

225.3

[M]-

535.32929

225.3

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

Chembl5094058

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe