PubChemLite - Ps(dime(13,5)/monome(11,5)) (C51H88NO12P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C51H88NO12P/c1-6-8-24-30-43-36-40(3)46(62-43)31-26-20-16-14-15-19-23-29-35-50(54)63-44(38-60-65(57,58)61-39-45(52)51(55)56)37-59-49(53)34-28-22-18-13-11-10-12-17-21-27-33-48-42(5)41(4)47(64-48)32-25-9-7-2/h36,44-45H,6-35,37-39,52H2,1-5H3,(H,55,56)(H,57,58)

InChIKey

IDEWJTNRENLEEN-UHFFFAOYSA-N

Compound name

2-amino-3-[[3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-2-[11-(3-methyl-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]+	938.61171	299.5
[M+Na]+	960.59365	309.4
[M-H]-	936.59715	298.8
[M+NH4]+	955.63825	312.5
[M+K]+	976.56759	309.1
[M+H-H2O]+	920.60169	296.8
[M+HCOO]-	982.60263	305.1
[M+CH3COO]-	996.61828	321.5
[M+Na-2H]-	958.57910	277.9
[M]+	937.60388	303.1
[M]-	937.60498	303.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

938.61171

299.5

[M+Na]+

960.59365

309.4

[M-H]-

936.59715

298.8

[M+NH4]+

955.63825

312.5

[M+K]+

976.56759

309.1

[M+H-H2O]+

920.60169

296.8

[M+HCOO]-

982.60263

305.1

[M+CH3COO]-

996.61828

321.5

[M+Na-2H]-

958.57910

277.9

[M]+

937.60388

303.1

[M]-

937.60498

303.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe