PubChemLite - 1-nervonoyl-2-stearyl-3-docosahexaenoyl-glycerol (C67H118O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C67H118O5/c1-4-7-10-13-16-19-22-25-28-31-33-34-36-38-40-43-46-49-52-55-58-61-67(69)72-64-65(70-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)63-71-66(68)60-57-54-51-48-45-42-39-37-35-32-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-26,28-29,35,37,42,45,51,54,65H,4-7,9-10,12-16,18-19,21-24,27,30-34,36,38-41,43-44,46-50,52-53,55-64H2,1-3H3/b11-8-,20-17-,28-25-,29-26-,37-35-,45-42-,54-51-/t65-/m1/s1

InChIKey

JETIGCZKYUESJL-RCZJHBGBSA-N

Compound name

[(2S)-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]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]+	1003.9052	338.6
[M+Na]+	1025.8872	343.3
[M-H]-	1001.8907	319.1
[M+NH4]+	1020.9318	344.7
[M+K]+	1041.8611	354.1
[M+H-H2O]+	985.89521	337.4
[M+HCOO]-	1047.8962	336.8
[M+CH3COO]-	1061.9118	335.5
[M+Na-2H]-	1023.8726	314.9
[M]+	1002.8974	339.9
[M]-	1002.8985	339.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1003.9052

338.6

[M+Na]+

1025.8872

343.3

[M-H]-

1001.8907

319.1

[M+NH4]+

1020.9318

344.7

[M+K]+

1041.8611

354.1

[M+H-H2O]+

985.89521

337.4

[M+HCOO]-

1047.8962

336.8

[M+CH3COO]-

1061.9118

335.5

[M+Na-2H]-

1023.8726

314.9

[M]+

1002.8974

339.9

[M]-

1002.8985

339.9

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-docosahexaenoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe