PubChemLite - O-la-acv (C26H41N5O4)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N

InChI

InChI=1S/C26H41N5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(32)35-19-18-34-21-31-20-28-23-24(31)29-26(27)30-25(23)33/h6-7,9-10,20H,2-5,8,11-19,21H2,1H3,(H3,27,29,30,33)/b7-6-,10-9-

InChIKey

OFBMKBFAXZIAOB-HZJYTTRNSA-N

Compound name

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (9Z,12Z)-octadeca-9,12-dienoate

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]+	488.32314	223.4
[M+Na]+	510.30508	227.2
[M-H]-	486.30858	219.3
[M+NH4]+	505.34968	227.2
[M+K]+	526.27902	219.5
[M+H-H2O]+	470.31312	211.9
[M+HCOO]-	532.31406	238.3
[M+CH3COO]-	546.32971	239.1
[M+Na-2H]-	508.29053	220.6
[M]+	487.31531	231.5
[M]-	487.31641	231.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.32314

223.4

[M+Na]+

510.30508

227.2

[M-H]-

486.30858

219.3

[M+NH4]+

505.34968

227.2

[M+K]+

526.27902

219.5

[M+H-H2O]+

470.31312

211.9

[M+HCOO]-

532.31406

238.3

[M+CH3COO]-

546.32971

239.1

[M+Na-2H]-

508.29053

220.6

[M]+

487.31531

231.5

[M]-

487.31641

231.5

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

O-la-acv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe