PubChemLite - 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1d-myo-inositol-4-phosphate)(3-) (C41H80O16P2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C41H80O16P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)53-31-33(55-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-54-59(51,52)57-41-38(46)36(44)40(37(45)39(41)47)56-58(48,49)50/h33,36-41,44-47H,3-32H2,1-2H3,(H,51,52)(H2,48,49,50)/t33-,36-,37+,38-,39-,40?,41?/m1/s1

InChIKey

UJVUMTUBMCYKBK-BNOPZSDTSA-N

Compound name

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,5,6-tetrahydroxy-4-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate

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]+	891.49948	294.7
[M+Na]+	913.48142	291.5
[M+NH4]+	908.52602	298.4
[M+K]+	929.45536	293.6
[M-H]-	889.48492	288.6
[M+Na-2H]-	911.46687	292.5
[M]+	890.49165	293.1
[M]-	890.49275	293.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

891.49948

294.7

[M+Na]+

913.48142

291.5

[M+NH4]+

908.52602

298.4

[M+K]+

929.45536

293.6

[M-H]-

889.48492

288.6

[M+Na-2H]-

911.46687

292.5

[M]+

890.49165

293.1

[M]-

890.49275

293.1

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

1,2-dihexadecanoyl-sn-glycero-3-phospho-(1d-myo-inositol-4-phosphate)(3-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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