PubChemLite - Refchem:725294 (C41H77O13P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OC1C([C@@H](C(C(C1O)O)O)O)O

InChI

InChI=1S/C41H77O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h13,15,33,36-41,44-48H,3-12,14,16-32H2,1-2H3,(H,49,50)/b15-13-/t33-,36?,37-,38?,39?,40?,41?/m1/s1

InChIKey

RNXWIPLNUTUDRT-AYEBVWMSSA-N

Compound name

[(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate

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]+	809.51748	290.5
[M+Na]+	831.49942	285.1
[M-H]-	807.50292	283.2
[M+NH4]+	826.54402	289.8
[M+K]+	847.47336	287.6
[M+H-H2O]+	791.50746	276.7
[M+HCOO]-	853.50840	290.0
[M+CH3COO]-	867.52405	289.3
[M+Na-2H]-	829.48487	263.9
[M]+	808.50965	286.7
[M]-	808.51075	286.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

809.51748

290.5

[M+Na]+

831.49942

285.1

[M-H]-

807.50292

283.2

[M+NH4]+

826.54402

289.8

[M+K]+

847.47336

287.6

[M+H-H2O]+

791.50746

276.7

[M+HCOO]-

853.50840

290.0

[M+CH3COO]-

867.52405

289.3

[M+Na-2H]-

829.48487

263.9

[M]+

808.50965

286.7

[M]-

808.51075

286.7

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

Refchem:725294

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe