PubChemLite - 1,2-dibutyryl-sn-glycero-3-phospho-(1'd-myo-inositol-5'-phosphate)(3-) (C17H32O16P2)

Structural Information

Molecular Formula

SMILES

CCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCC

InChI

InChI=1S/C17H32O16P2/c1-3-5-10(18)29-7-9(31-11(19)6-4-2)8-30-35(27,28)33-17-14(22)12(20)13(21)16(15(17)23)32-34(24,25)26/h9,12-17,20-23H,3-8H2,1-2H3,(H,27,28)(H2,24,25,26)/t9-,12-,13-,14-,15-,16+,17-/m1/s1

InChIKey

NKJZZWLREOAJGO-FBVWBLDGSA-N

Compound name

[(2R)-2-butanoyloxy-3-[hydroxy-[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] butanoate

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]+	555.12388	228.5
[M+Na]+	577.10582	223.5
[M-H]-	553.10932	232.5
[M+NH4]+	572.15042	229.7
[M+K]+	593.07976	216.8
[M+H-H2O]+	537.11386	207.7
[M+HCOO]-	599.11480	236.2
[M+CH3COO]-	613.13045	237.7
[M+Na-2H]-	575.09127	207.2
[M]+	554.11605	224.5
[M]-	554.11715	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.12388

228.5

[M+Na]+

577.10582

223.5

[M-H]-

553.10932

232.5

[M+NH4]+

572.15042

229.7

[M+K]+

593.07976

216.8

[M+H-H2O]+

537.11386

207.7

[M+HCOO]-

599.11480

236.2

[M+CH3COO]-

613.13045

237.7

[M+Na-2H]-

575.09127

207.2

[M]+

554.11605

224.5

[M]-

554.11715

224.5

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

1,2-dibutyryl-sn-glycero-3-phospho-(1'd-myo-inositol-5'-phosphate)(3-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe