PubChemLite - Schembl31493325 (C55H104O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCO[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C55H104O5/c1-4-7-10-13-16-19-22-24-26-28-29-31-34-37-40-43-46-49-55(57)60-52-53(51-59-54(56)48-45-42-39-36-33-21-18-15-12-9-6-3)58-50-47-44-41-38-35-32-30-27-25-23-20-17-14-11-8-5-2/h15,18,24,26,53H,4-14,16-17,19-23,25,27-52H2,1-3H3/b18-15-,26-24-/t53-/m0/s1

InChIKey

HSUIKVGDIDGHMW-IMHYBZNGSA-N

Compound name

[(2R)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (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]+	845.79568	314.7
[M+Na]+	867.77762	318.3
[M-H]-	843.78112	295.5
[M+NH4]+	862.82222	319.4
[M+K]+	883.75156	326.6
[M+H-H2O]+	827.78566	314.2
[M+HCOO]-	889.78660	312.8
[M+CH3COO]-	903.80225	311.2
[M+Na-2H]-	865.76307	292.5
[M]+	844.78785	315.6
[M]-	844.78895	315.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

845.79568

314.7

[M+Na]+

867.77762

318.3

[M-H]-

843.78112

295.5

[M+NH4]+

862.82222

319.4

[M+K]+

883.75156

326.6

[M+H-H2O]+

827.78566

314.2

[M+HCOO]-

889.78660

312.8

[M+CH3COO]-

903.80225

311.2

[M+Na-2H]-

865.76307

292.5

[M]+

844.78785

315.6

[M]-

844.78895

315.6

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

Schembl31493325

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe