PubChemLite - Refchem:684052 (C55H96O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C55H96O6/c1-4-7-10-13-16-19-22-25-26-27-28-31-33-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-34-30-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h16,19,21,24-26,28,31,36,39,52H,4-15,17-18,20,22-23,27,29-30,32-35,37-38,40-51H2,1-3H3/b19-16-,24-21-,26-25-,31-28-,39-36-/t52-/m1/s1

InChIKey

BURBQZUNMNAKMA-UQVRGOOMSA-N

Compound name

[(2R)-3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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]+	853.72798	308.9
[M+Na]+	875.70992	315.0
[M-H]-	851.71342	295.2
[M+NH4]+	870.75452	317.3
[M+K]+	891.68386	321.9
[M+H-H2O]+	835.71796	309.5
[M+HCOO]-	897.71890	308.1
[M+CH3COO]-	911.73455	308.9
[M+Na-2H]-	873.69537	289.1
[M]+	852.72015	309.8
[M]-	852.72125	309.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

853.72798

308.9

[M+Na]+

875.70992

315.0

[M-H]-

851.71342

295.2

[M+NH4]+

870.75452

317.3

[M+K]+

891.68386

321.9

[M+H-H2O]+

835.71796

309.5

[M+HCOO]-

897.71890

308.1

[M+CH3COO]-

911.73455

308.9

[M+Na-2H]-

873.69537

289.1

[M]+

852.72015

309.8

[M]-

852.72125

309.8

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

Refchem:684052

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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