PubChemLite - 1,2-dioctanoyl-sn-glycero-3-phospho-1d-myo-inositol(1-) (C25H47O13P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC

InChI

InChI=1S/C25H47O13P/c1-3-5-7-9-11-13-18(26)35-15-17(37-19(27)14-12-10-8-6-4-2)16-36-39(33,34)38-25-23(31)21(29)20(28)22(30)24(25)32/h17,20-25,28-32H,3-16H2,1-2H3,(H,33,34)/t17-,20?,21-,22+,23-,24-,25?/m1/s1

InChIKey

UPUKKDCTWWVPCJ-NUPIXEBLSA-N

Compound name

[(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate

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]+	587.28273	238.6
[M+Na]+	609.26467	235.5
[M-H]-	585.26817	236.6
[M+NH4]+	604.30927	238.0
[M+K]+	625.23861	231.9
[M+H-H2O]+	569.27271	226.5
[M+HCOO]-	631.27365	244.0
[M+CH3COO]-	645.28930	247.7
[M+Na-2H]-	607.25012	218.1
[M]+	586.27490	233.2
[M]-	586.27600	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.28273

238.6

[M+Na]+

609.26467

235.5

[M-H]-

585.26817

236.6

[M+NH4]+

604.30927

238.0

[M+K]+

625.23861

231.9

[M+H-H2O]+

569.27271

226.5

[M+HCOO]-

631.27365

244.0

[M+CH3COO]-

645.28930

247.7

[M+Na-2H]-

607.25012

218.1

[M]+

586.27490

233.2

[M]-

586.27600

233.2

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

1,2-dioctanoyl-sn-glycero-3-phospho-1d-myo-inositol(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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