PubChemLite - Ole-pme-cpr-dap (C31H55N6O5P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCOCCOP(=O)(COCCN1C=NC2=C(N=C(N=C21)N)NC3CC3)O

InChI

InChI=1S/C31H55N6O5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-40-23-24-42-43(38,39)26-41-22-20-37-25-33-28-29(34-27-18-19-27)35-31(32)36-30(28)37/h9-10,25,27H,2-8,11-24,26H2,1H3,(H,38,39)(H3,32,34,35,36)/b10-9-

InChIKey

RNKVITPBXIQJFG-KTKRTIGZSA-N

Compound name

2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[2-[(Z)-octadec-9-enoxy]ethoxy]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]+	623.40444	258.1
[M+Na]+	645.38638	258.7
[M-H]-	621.38988	255.6
[M+NH4]+	640.43098	252.2
[M+K]+	661.36032	250.0
[M+H-H2O]+	605.39442	244.4
[M+HCOO]-	667.39536	276.3
[M+CH3COO]-	681.41101	267.4
[M+Na-2H]-	643.37183	253.1
[M]+	622.39661	270.9
[M]-	622.39771	270.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.40444

258.1

[M+Na]+

645.38638

258.7

[M-H]-

621.38988

255.6

[M+NH4]+

640.43098

252.2

[M+K]+

661.36032

250.0

[M+H-H2O]+

605.39442

244.4

[M+HCOO]-

667.39536

276.3

[M+CH3COO]-

681.41101

267.4

[M+Na-2H]-

643.37183

253.1

[M]+

622.39661

270.9

[M]-

622.39771

270.9

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

Ole-pme-cpr-dap

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe