PubChemLite - Tripetroselaidin (C57H104O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC/C=C/CCCCC(=O)OCC(OC(=O)CCCC/C=C/CCCCCCCCCCC)COC(=O)CCCC/C=C/CCCCCCCCCCC

InChI

InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h34-39,54H,4-33,40-53H2,1-3H3/b37-34+,38-35+,39-36+

InChIKey

SEMJUQWPYRYUOY-GMHCBVOVSA-N

Compound name

2,3-bis[[(E)-octadec-6-enoyl]oxy]propyl (E)-octadec-6-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]+	885.79054	324.5
[M+Na]+	907.77248	324.2
[M+NH4]+	902.81708	326.5
[M+K]+	923.74642	328.1
[M-H]-	883.77598	307.2
[M+Na-2H]-	905.75793	318.4
[M]+	884.78271	320.9
[M]-	884.78381	320.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

885.79054

324.5

[M+Na]+

907.77248

324.2

[M+NH4]+

902.81708

326.5

[M+K]+

923.74642

328.1

[M-H]-

883.77598

307.2

[M+Na-2H]-

905.75793

318.4

[M]+

884.78271

320.9

[M]-

884.78381

320.9

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

Tripetroselaidin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe