PubChemLite - Ps(dime(11,5)/dime(13,5)) (C52H90NO12P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C52H90NO12P/c1-7-9-25-31-46-40(3)42(5)48(64-46)33-27-21-17-13-11-12-14-20-24-30-36-51(55)63-44(38-61-66(58,59)62-39-45(53)52(56)57)37-60-50(54)35-29-23-19-16-15-18-22-28-34-49-43(6)41(4)47(65-49)32-26-10-8-2/h44-45H,7-39,53H2,1-6H3,(H,56,57)(H,58,59)

InChIKey

GWVSZWDSPBCKSQ-UHFFFAOYSA-N

Compound name

2-amino-3-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]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	303.7
[M+Na]+	974.60928	313.2
[M-H]-	950.61278	303.0
[M+NH4]+	969.65388	316.8
[M+K]+	990.58322	313.7
[M+H-H2O]+	934.61732	300.6
[M+HCOO]-	996.61826	309.0
[M+CH3COO]-	1010.6339	325.3
[M+Na-2H]-	972.59473	281.6
[M]+	951.61951	307.5
[M]-	951.62061	307.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

952.62734

303.7

[M+Na]+

974.60928

313.2

[M-H]-

950.61278

303.0

[M+NH4]+

969.65388

316.8

[M+K]+

990.58322

313.7

[M+H-H2O]+

934.61732

300.6

[M+HCOO]-

996.61826

309.0

[M+CH3COO]-

1010.6339

325.3

[M+Na-2H]-

972.59473

281.6

[M]+

951.61951

307.5

[M]-

951.62061

307.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe