PubChemLite - Ps(monome(11,3)/monome(11,5)) (C46H78NO12P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC(=C(O1)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC2=C(C=C(O2)CCC)C)COP(=O)(O)OCC(C(=O)O)N)C

InChI

InChI=1S/C46H78NO12P/c1-5-7-20-26-39-32-37(4)43(58-39)28-22-17-13-9-11-15-19-24-30-45(49)59-40(34-55-60(52,53)56-35-41(47)46(50)51)33-54-44(48)29-23-18-14-10-8-12-16-21-27-42-36(3)31-38(57-42)25-6-2/h31-32,40-41H,5-30,33-35,47H2,1-4H3,(H,50,51)(H,52,53)

InChIKey

WWIVDYKPOZVJAX-UHFFFAOYSA-N

Compound name

2-amino-3-[hydroxy-[2-[11-(3-methyl-5-pentylfuran-2-yl)undecanoyloxy]-3-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]propoxy]phosphoryl]oxypropanoic acid

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]+	868.53348	283.2
[M+Na]+	890.51542	294.0
[M-H]-	866.51892	283.8
[M+NH4]+	885.56002	295.9
[M+K]+	906.48936	291.2
[M+H-H2O]+	850.52346	281.0
[M+HCOO]-	912.52440	290.7
[M+CH3COO]-	926.54005	307.8
[M+Na-2H]-	888.50087	263.5
[M]+	867.52565	285.9
[M]-	867.52675	285.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

868.53348

283.2

[M+Na]+

890.51542

294.0

[M-H]-

866.51892

283.8

[M+NH4]+

885.56002

295.9

[M+K]+

906.48936

291.2

[M+H-H2O]+

850.52346

281.0

[M+HCOO]-

912.52440

290.7

[M+CH3COO]-

926.54005

307.8

[M+Na-2H]-

888.50087

263.5

[M]+

867.52565

285.9

[M]-

867.52675

285.9

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

Ps(monome(11,3)/monome(11,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe