PubChemLite - Schembl29935062 (C61H110O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C61H110O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-37-40-43-46-49-52-55-61(63)66-58-59(64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)57-65-60(62)54-51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3/h16,19,25,28,31-32,37,40,46,49,59H,4-15,17-18,20-24,26-27,29-30,33-36,38-39,41-45,47-48,50-58H2,1-3H3/b19-16-,28-25-,32-31-,40-37-,49-46-/t59-/m0/s1

InChIKey

UQUOHRPNHGUIMB-LTEHJIEFSA-N

Compound name

[(2S)-3-octadecanoyloxy-2-octadecoxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-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]+	923.84258	325.9
[M+Na]+	945.82452	330.3
[M-H]-	921.82802	306.9
[M+NH4]+	940.86912	331.5
[M+K]+	961.79846	339.7
[M+H-H2O]+	905.83256	325.1
[M+HCOO]-	967.83350	324.5
[M+CH3COO]-	981.84915	323.0
[M+Na-2H]-	943.80997	303.2
[M]+	922.83475	326.8
[M]-	922.83585	326.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

923.84258

325.9

[M+Na]+

945.82452

330.3

[M-H]-

921.82802

306.9

[M+NH4]+

940.86912

331.5

[M+K]+

961.79846

339.7

[M+H-H2O]+

905.83256

325.1

[M+HCOO]-

967.83350

324.5

[M+CH3COO]-

981.84915

323.0

[M+Na-2H]-

943.80997

303.2

[M]+

922.83475

326.8

[M]-

922.83585

326.8

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

Schembl29935062

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe