PubChemLite - Chebi:185257 (C55H96O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C55H96O5/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-37-40-43-46-49-55(57)60-53(52-59-54(56)48-45-42-39-36-33-21-18-15-12-9-6-3)51-58-50-47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24,26,29,31,37,40,53H,4-6,8-9,11-14,17,20-23,25,27-28,30,32-36,38-39,41-52H2,1-3H3/b10-7-,18-15-,19-16-,26-24-,31-29-,40-37-/t53-/m1/s1

InChIKey

SCNRKICVOHXVOD-UWOXSRAOSA-N

Compound name

[(2R)-1-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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]+	837.73305	310.8
[M+Na]+	859.71499	312.1
[M+NH4]+	854.75959	311.6
[M+K]+	875.68893	314.9
[M-H]-	835.71849	294.1
[M+Na-2H]-	857.70044	306.0
[M]+	836.72522	307.4
[M]-	836.72632	307.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

837.73305

310.8

[M+Na]+

859.71499

312.1

[M+NH4]+

854.75959

311.6

[M+K]+

875.68893

314.9

[M-H]-

835.71849

294.1

[M+Na-2H]-

857.70044

306.0

[M]+

836.72522

307.4

[M]-

836.72632

307.4

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

Chebi:185257

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe