PubChemLite - 1-behenoyl-2-docosapentaenoyl-3-adrenoyl-glycerol (C69H116O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C69H116O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-66(75-69(72)63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)65-74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21,25,27-28,30,34,36-37,39,43,45-46,48,66H,4-8,10-11,13-15,17,20,22-24,26,29,31-33,35,38,40-42,44,47,49-65H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,30-27-,37-34-,39-36-,46-43-,48-45-/t66-/m1/s1

InChIKey

IZKZRKDMHQPTTL-DOPDIVKESA-N

Compound name

[(2S)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxypropyl] docosanoate

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]+	1041.8845	341.1
[M+Na]+	1063.8664	347.4
[M-H]-	1039.8699	325.7
[M+NH4]+	1058.9110	350.6
[M+K]+	1079.8404	358.0
[M+H-H2O]+	1023.8745	340.7
[M+HCOO]-	1085.8754	338.7
[M+CH3COO]-	1099.8911	339.0
[M+Na-2H]-	1061.8519	318.5
[M]+	1040.8767	343.2
[M]-	1040.8777	343.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1041.8845

341.1

[M+Na]+

1063.8664

347.4

[M-H]-

1039.8699

325.7

[M+NH4]+

1058.9110

350.6

[M+K]+

1079.8404

358.0

[M+H-H2O]+

1023.8745

340.7

[M+HCOO]-

1085.8754

338.7

[M+CH3COO]-

1099.8911

339.0

[M+Na-2H]-

1061.8519

318.5

[M]+

1040.8767

343.2

[M]-

1040.8777

343.2

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

1-behenoyl-2-docosapentaenoyl-3-adrenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe