PubChemLite - Refchem:757939 (C49H87O13P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C([C@@H](C(C(C1O)O)O)O)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C49H87O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(51)61-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)39-59-42(50)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h11,13,17,19,21-22,26,28,41,44-49,52-56H,3-10,12,14-16,18,20,23-25,27,29-40H2,1-2H3,(H,57,58)/b13-11-,19-17-,22-21-,28-26-/t41-,44?,45-,46?,47?,48?,49?/m1/s1

InChIKey

YHRFCKNOQBDBPJ-AKIRRARBSA-N

Compound name

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-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]+	915.59572	308.6
[M+Na]+	937.57766	303.7
[M-H]-	913.58116	300.9
[M+NH4]+	932.62226	308.9
[M+K]+	953.55160	308.1
[M+H-H2O]+	897.58570	294.3
[M+HCOO]-	959.58664	307.7
[M+CH3COO]-	973.60229	306.7
[M+Na-2H]-	935.56311	280.6
[M]+	914.58789	305.7
[M]-	914.58899	305.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

915.59572

308.6

[M+Na]+

937.57766

303.7

[M-H]-

913.58116

300.9

[M+NH4]+

932.62226

308.9

[M+K]+

953.55160

308.1

[M+H-H2O]+

897.58570

294.3

[M+HCOO]-

959.58664

307.7

[M+CH3COO]-

973.60229

306.7

[M+Na-2H]-

935.56311

280.6

[M]+

914.58789

305.7

[M]-

914.58899

305.7

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

Refchem:757939

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe