PubChemLite - 1-vaccenoyl-2-arachidonoyl-3-nervonoyl-glycerol (C65H114O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C65H114O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-35-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-34-29-26-23-20-17-14-11-8-5-2/h17,20-21,24-26,28-29,38,41,47,50,62H,4-16,18-19,22-23,27,30-37,39-40,42-46,48-49,51-61H2,1-3H3/b20-17-,24-21-,28-25-,29-26-,41-38-,50-47-/t62-/m0/s1

InChIKey

NZRTUXZTTWOYKO-SAMLETOJSA-N

Compound name

[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-tetracos-15-enoate

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]+	991.86878	343.8
[M+Na]+	1013.8507	344.1
[M+NH4]+	1008.8953	345.7
[M+K]+	1029.8247	349.1
[M-H]-	989.85422	326.4
[M+Na-2H]-	1011.8362	336.5
[M]+	990.86095	340.5
[M]-	990.86205	340.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

991.86878

343.8

[M+Na]+

1013.8507

344.1

[M+NH4]+

1008.8953

345.7

[M+K]+

1029.8247

349.1

[M-H]-

989.85422

326.4

[M+Na-2H]-

1011.8362

336.5

[M]+

990.86095

340.5

[M]-

990.86205

340.5

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

1-vaccenoyl-2-arachidonoyl-3-nervonoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe