PubChemLite - Ps(dime(11,5)/dime(9,3)) (C46H78NO12P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)C)C

InChI

InChI=1S/C46H78NO12P/c1-7-9-20-26-41-36(5)37(6)43(59-41)28-21-16-12-10-11-13-18-23-29-44(48)54-31-38(32-55-60(52,53)56-33-39(47)46(50)51)57-45(49)30-24-19-15-14-17-22-27-42-35(4)34(3)40(58-42)25-8-2/h38-39H,7-33,47H2,1-6H3,(H,50,51)(H,52,53)

InChIKey

NERABSYISRGKSI-UHFFFAOYSA-N

Compound name

2-amino-3-[[3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]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]+	868.53348	285.6
[M+Na]+	890.51542	296.1
[M-H]-	866.51892	287.1
[M+NH4]+	885.56002	298.7
[M+K]+	906.48936	294.2
[M+H-H2O]+	850.52346	283.0
[M+HCOO]-	912.52440	293.2
[M+CH3COO]-	926.54005	310.7
[M+Na-2H]-	888.50087	265.7
[M]+	867.52565	288.3
[M]-	867.52675	288.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

868.53348

285.6

[M+Na]+

890.51542

296.1

[M-H]-

866.51892

287.1

[M+NH4]+

885.56002

298.7

[M+K]+

906.48936

294.2

[M+H-H2O]+

850.52346

283.0

[M+HCOO]-

912.52440

293.2

[M+CH3COO]-

926.54005

310.7

[M+Na-2H]-

888.50087

265.7

[M]+

867.52565

288.3

[M]-

867.52675

288.3

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(9,3))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe