PubChemLite - Chembl5092657 (C27H50N5O4P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOP(=O)(CO[C@H](C)CN1C=NC2=C(N=CN=C21)N)O

InChI

InChI=1S/C27H50N5O4P/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/h21-22,24H,3-20,23H2,1-2H3,(H,33,34)(H2,28,29,30)/t24-/m1/s1

InChIKey

XUUYCRYVASBRHN-XMMPIXPASA-N

Compound name

[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-octadecoxyphosphinic 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]+	540.36733	241.8
[M+Na]+	562.34927	241.9
[M-H]-	538.35277	235.9
[M+NH4]+	557.39387	243.5
[M+K]+	578.32321	237.0
[M+H-H2O]+	522.35731	227.6
[M+HCOO]-	584.35825	258.7
[M+CH3COO]-	598.37390	251.8
[M+Na-2H]-	560.33472	236.5
[M]+	539.35950	252.0
[M]-	539.36060	252.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.36733

241.8

[M+Na]+

562.34927

241.9

[M-H]-

538.35277

235.9

[M+NH4]+

557.39387

243.5

[M+K]+

578.32321

237.0

[M+H-H2O]+

522.35731

227.6

[M+HCOO]-

584.35825

258.7

[M+CH3COO]-

598.37390

251.8

[M+Na-2H]-

560.33472

236.5

[M]+

539.35950

252.0

[M]-

539.36060

252.0

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

Chembl5092657

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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