PubChemLite - 1-docosahexaenoyl-2-docosapentaenoyl-3-stearyl-glycerol (C65H106O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C65H106O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-62-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-26,28-29,33-36,40-41,43-44,49,52,63H,4-6,9,12-15,18,21-24,27,30-32,37-39,42,45-48,50-51,53-62H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,28-25-,29-26-,35-33-,36-34-,43-40-,44-41-,52-49-/t63-/m1/s1

InChIKey

MEODBAFRLCEHNV-RTEQVISCSA-N

Compound name

[(2R)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-octadecoxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

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]+	967.81128	326.6
[M+Na]+	989.79322	334.0
[M-H]-	965.79672	311.1
[M+NH4]+	984.83782	333.9
[M+K]+	1005.7672	342.1
[M+H-H2O]+	949.80126	325.7
[M+HCOO]-	1011.8022	328.8
[M+CH3COO]-	1025.8179	327.0
[M+Na-2H]-	987.77867	305.4
[M]+	966.80345	326.7
[M]-	966.80455	326.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

967.81128

326.6

[M+Na]+

989.79322

334.0

[M-H]-

965.79672

311.1

[M+NH4]+

984.83782

333.9

[M+K]+

1005.7672

342.1

[M+H-H2O]+

949.80126

325.7

[M+HCOO]-

1011.8022

328.8

[M+CH3COO]-

1025.8179

327.0

[M+Na-2H]-

987.77867

305.4

[M]+

966.80345

326.7

[M]-

966.80455

326.7

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

1-docosahexaenoyl-2-docosapentaenoyl-3-stearyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe