PubChemLite - Schembl29370674 (C42H76O13P2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C42H76O13P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-42(45)55-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)37-51-41(44)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,39-40,43H,3-10,12,14-16,19,21,23-25,27,29-38H2,1-2H3,(H,49,50)(H2,46,47,48)/b13-11-,18-17-,22-20-,28-26-/t39-,40+/m0/s1

InChIKey

DPHOYXSTTLCECY-NYWCEQGFSA-N

Compound name

[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] (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]+	851.48342	300.1
[M+Na]+	873.46536	297.3
[M-H]-	849.46886	296.0
[M+NH4]+	868.50996	307.6
[M+K]+	889.43930	300.1
[M+H-H2O]+	833.47340	280.2
[M+HCOO]-	895.47434	297.5
[M+CH3COO]-	909.48999	292.4
[M+Na-2H]-	871.45081	273.8
[M]+	850.47559	301.3
[M]-	850.47669	301.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

851.48342

300.1

[M+Na]+

873.46536

297.3

[M-H]-

849.46886

296.0

[M+NH4]+

868.50996

307.6

[M+K]+

889.43930

300.1

[M+H-H2O]+

833.47340

280.2

[M+HCOO]-

895.47434

297.5

[M+CH3COO]-

909.48999

292.4

[M+Na-2H]-

871.45081

273.8

[M]+

850.47559

301.3

[M]-

850.47669

301.3

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

Schembl29370674

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe