PubChemLite - (1r)-2-{[{[(2s)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(palmitoyloxy)methyl]ethyl (11e)-octadec-11-enoate (C40H77O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,37-38,41-42H,3-12,14,16-36H2,1-2H3,(H,45,46)/b15-13-/t37-,38+/m0/s1

InChIKey

ADYWCMPUNIVOEA-GPJPVTGXSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-11-enoate

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]+	749.53273	281.1
[M+Na]+	771.51467	281.1
[M+NH4]+	766.55927	286.1
[M+K]+	787.48861	282.8
[M-H]-	747.51817	271.3
[M+Na-2H]-	769.50012	279.9
[M]+	748.52490	279.3
[M]-	748.52600	279.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

749.53273

281.1

[M+Na]+

771.51467

281.1

[M+NH4]+

766.55927

286.1

[M+K]+

787.48861

282.8

[M-H]-

747.51817

271.3

[M+Na-2H]-

769.50012

279.9

[M]+

748.52490

279.3

[M]-

748.52600

279.3

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

(1r)-2-{[{[(2s)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}-1-[(palmitoyloxy)methyl]ethyl (11e)-octadec-11-enoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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