PubChemLite - Ps(monome(13,5)/monome(11,5)) (C50H86NO12P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC(=C(O1)CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCC2=C(C=C(O2)CCCCC)C)C

InChI

InChI=1S/C50H86NO12P/c1-5-7-23-29-42-35-40(3)46(61-42)31-25-19-15-11-9-10-12-17-21-27-33-48(52)58-37-44(38-59-64(56,57)60-39-45(51)50(54)55)63-49(53)34-28-22-18-14-13-16-20-26-32-47-41(4)36-43(62-47)30-24-8-6-2/h35-36,44-45H,5-34,37-39,51H2,1-4H3,(H,54,55)(H,56,57)

InChIKey

PLZSIOCQCYCFQP-UHFFFAOYSA-N

Compound name

2-amino-3-[hydroxy-[3-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[11-(3-methyl-5-pentylfuran-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]+	924.59603	295.3
[M+Na]+	946.57797	305.5
[M-H]-	922.58147	294.5
[M+NH4]+	941.62257	308.1
[M+K]+	962.55191	304.3
[M+H-H2O]+	906.58601	292.8
[M+HCOO]-	968.58695	301.3
[M+CH3COO]-	982.60260	317.6
[M+Na-2H]-	944.56342	274.2
[M]+	923.58820	298.7
[M]-	923.58930	298.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

924.59603

295.3

[M+Na]+

946.57797

305.5

[M-H]-

922.58147

294.5

[M+NH4]+

941.62257

308.1

[M+K]+

962.55191

304.3

[M+H-H2O]+

906.58601

292.8

[M+HCOO]-

968.58695

301.3

[M+CH3COO]-

982.60260

317.6

[M+Na-2H]-

944.56342

274.2

[M]+

923.58820

298.7

[M]-

923.58930

298.7

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

Ps(monome(13,5)/monome(11,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe