PubChemLite - 1-nervonoyl-2-stearyl-3-arachidonoyl-glycerol (C65H118O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C65H118O5/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-36-38-41-44-47-50-53-56-59-65(67)70-62-63(68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)61-69-64(66)58-55-52-49-46-43-40-37-35-29-26-23-20-17-14-11-8-5-2/h17,20,25-26,28-29,37,40,46,49,63H,4-16,18-19,21-24,27,30-36,38-39,41-45,47-48,50-62H2,1-3H3/b20-17-,28-25-,29-26-,40-37-,49-46-/t63-/m1/s1

InChIKey

FZHHPNIBEHXRIU-KFOVEQNWSA-N

Compound name

[(2S)-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-2-octadecoxypropyl] (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]+	979.90523	343.3
[M+Na]+	1001.8872	343.1
[M+NH4]+	996.93177	343.8
[M+K]+	1017.8611	348.1
[M-H]-	977.89067	322.7
[M+Na-2H]-	999.87262	335.0
[M]+	978.89740	338.9
[M]-	978.89850	338.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

979.90523

343.3

[M+Na]+

1001.8872

343.1

[M+NH4]+

996.93177

343.8

[M+K]+

1017.8611

348.1

[M-H]-

977.89067

322.7

[M+Na-2H]-

999.87262

335.0

[M]+

978.89740

338.9

[M]-

978.89850

338.9

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

1-nervonoyl-2-stearyl-3-arachidonoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe