PubChemLite - 1',3'-bis-[1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho]-sn-glycerol (C77H150O17P2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)O

InChI

InChI=1S/C77H150O17P2/c1-5-9-13-17-21-25-29-33-35-39-43-47-51-55-59-63-76(81)93-72(67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3)69-91-95(83,84)89-65-71(78)66-90-96(85,86)92-70-73(68-88-75(80)62-58-54-50-46-42-38-32-28-24-20-16-12-8-4)94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2/h71-73,78H,5-70H2,1-4H3,(H,83,84)(H,85,86)/t72-,73-/m1/s1

InChIKey

UEKVVFIHANATLU-FVROZTDHSA-N

Compound name

[(2R)-1-hexadecanoyloxy-3-[[3-[[(2R)-3-hexadecanoyloxy-2-octadecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] octadecanoate

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]+	1410.0421	433.8
[M+Na]+	1432.0240	425.0
[M-H]-	1408.0275	422.2
[M+NH4]+	1427.0686	450.5
[M+K]+	1447.9980	443.0
[M+H-H2O]+	1392.0321	415.0
[M+HCOO]-	1454.0330	410.1
[M+CH3COO]-	1468.0487	375.1
[M+Na-2H]-	1430.0095	395.5
[M]+	1409.0343	456.7
[M]-	1409.0353	456.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1410.0421

433.8

[M+Na]+

1432.0240

425.0

[M-H]-

1408.0275

422.2

[M+NH4]+

1427.0686

450.5

[M+K]+

1447.9980

443.0

[M+H-H2O]+

1392.0321

415.0

[M+HCOO]-

1454.0330

410.1

[M+CH3COO]-

1468.0487

375.1

[M+Na-2H]-

1430.0095

395.5

[M]+

1409.0343

456.7

[M]-

1409.0353

456.7

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

1',3'-bis-[1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho]-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe