PubChemLite - Schembl29506401 (C55H104O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-24-26-27-29-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h24,26,52H,4-23,25,27-51H2,1-3H3/b26-24-/t52-/m0/s1

InChIKey

XAHIOANDCGMLLU-QYJPBPLVSA-N

Compound name

[(2S)-2-octadecanoyloxy-3-tetradecanoyloxypropyl] (Z)-icos-11-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]+	861.79054	317.0
[M+Na]+	883.77248	320.6
[M-H]-	859.77598	300.0
[M+NH4]+	878.81708	324.1
[M+K]+	899.74642	329.4
[M+H-H2O]+	843.78052	317.3
[M+HCOO]-	905.78146	312.7
[M+CH3COO]-	919.79711	312.9
[M+Na-2H]-	881.75793	295.1
[M]+	860.78271	318.7
[M]-	860.78381	318.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

861.79054

317.0

[M+Na]+

883.77248

320.6

[M-H]-

859.77598

300.0

[M+NH4]+

878.81708

324.1

[M+K]+

899.74642

329.4

[M+H-H2O]+

843.78052

317.3

[M+HCOO]-

905.78146

312.7

[M+CH3COO]-

919.79711

312.9

[M+Na-2H]-

881.75793

295.1

[M]+

860.78271

318.7

[M]-

860.78381

318.7

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

Schembl29506401

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe