PubChemLite - Ps(monome(13,5)/monome(13,5)) (C52H90NO12P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC(=C(O1)CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCCCC2=C(C=C(O2)CCCCC)C)C

InChI

InChI=1S/C52H90NO12P/c1-5-7-25-31-44-37-42(3)48(63-44)33-27-21-17-13-9-11-15-19-23-29-35-50(54)60-39-46(40-61-66(58,59)62-41-47(53)52(56)57)65-51(55)36-30-24-20-16-12-10-14-18-22-28-34-49-43(4)38-45(64-49)32-26-8-6-2/h37-38,46-47H,5-36,39-41,53H2,1-4H3,(H,56,57)(H,58,59)

InChIKey

LUYJPEARXISGBN-UHFFFAOYSA-N

Compound name

2-amino-3-[2,3-bis[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy-hydroxyphosphoryl]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]+	952.62734	301.3
[M+Na]+	974.60928	311.1
[M-H]-	950.61278	299.7
[M+NH4]+	969.65388	314.0
[M+K]+	990.58322	310.7
[M+H-H2O]+	934.61732	298.6
[M+HCOO]-	996.61826	306.4
[M+CH3COO]-	1010.6339	322.4
[M+Na-2H]-	972.59473	279.4
[M]+	951.61951	305.0
[M]-	951.62061	305.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

952.62734

301.3

[M+Na]+

974.60928

311.1

[M-H]-

950.61278

299.7

[M+NH4]+

969.65388

314.0

[M+K]+

990.58322

310.7

[M+H-H2O]+

934.61732

298.6

[M+HCOO]-

996.61826

306.4

[M+CH3COO]-

1010.6339

322.4

[M+Na-2H]-

972.59473

279.4

[M]+

951.61951

305.0

[M]-

951.62061

305.0

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(13,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe