PubChemLite - 1-nervonoyl-2-palmitoyl-3-docosapentaenoyl-glycerol (C65H114O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C65H114O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-34-36-38-41-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-39-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-40-37-35-33-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-28,33,35,40,42,62H,4-7,9-10,12-16,18-19,21-24,29-32,34,36-39,41,43-61H2,1-3H3/b11-8-,20-17-,27-25-,28-26-,35-33-,42-40-/t62-/m1/s1

InChIKey

HCSCIVRTVDDZEE-MMSOTAPDSA-N

Compound name

[(2S)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-hexadecanoyloxypropyl] (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-nervonoyl-2-palmitoyl-3-docosapentaenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe