PubChemLite - O-gla-acv (C26H39N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H39N5O4/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/h6-7,9-10,12-13,20H,2-5,8,11,14-19,21H2,1H3,(H3,27,29,30,33)/b7-6-,10-9-,13-12-

InChIKey

YBRBLWBAQWWSHU-QNEBEIHSSA-N

Compound name

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

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]+	486.30748	222.8
[M+Na]+	508.28942	227.0
[M-H]-	484.29292	218.8
[M+NH4]+	503.33402	226.7
[M+K]+	524.26336	218.7
[M+H-H2O]+	468.29746	211.4
[M+HCOO]-	530.29840	237.9
[M+CH3COO]-	544.31405	237.9
[M+Na-2H]-	506.27487	220.0
[M]+	485.29965	230.2
[M]-	485.30075	230.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.30748

222.8

[M+Na]+

508.28942

227.0

[M-H]-

484.29292

218.8

[M+NH4]+

503.33402

226.7

[M+K]+

524.26336

218.7

[M+H-H2O]+

468.29746

211.4

[M+HCOO]-

530.29840

237.9

[M+CH3COO]-

544.31405

237.9

[M+Na-2H]-

506.27487

220.0

[M]+

485.29965

230.2

[M]-

485.30075

230.2

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

O-gla-acv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe