PubChemLite - 1,2-dibutyryl-sn-glycero-3-phospho-(1'd-myo-inositol)(1-) (C17H31O13P)

Structural Information

Molecular Formula

SMILES

CCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC

InChI

InChI=1S/C17H31O13P/c1-3-5-10(18)27-7-9(29-11(19)6-4-2)8-28-31(25,26)30-17-15(23)13(21)12(20)14(22)16(17)24/h9,12-17,20-24H,3-8H2,1-2H3,(H,25,26)/t9-,12?,13-,14+,15-,16-,17?/m1/s1

InChIKey

SFURGELIJOUFHC-OIGJGVGOSA-N

Compound name

[(2R)-2-butanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]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]+	475.15752	209.6
[M+Na]+	497.13946	207.9
[M-H]-	473.14296	210.6
[M+NH4]+	492.18406	209.2
[M+K]+	513.11340	201.1
[M+H-H2O]+	457.14750	198.5
[M+HCOO]-	519.14844	218.4
[M+CH3COO]-	533.16409	225.3
[M+Na-2H]-	495.12491	192.8
[M]+	474.14969	204.0
[M]-	474.15079	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.15752

209.6

[M+Na]+

497.13946

207.9

[M-H]-

473.14296

210.6

[M+NH4]+

492.18406

209.2

[M+K]+

513.11340

201.1

[M+H-H2O]+

457.14750

198.5

[M+HCOO]-

519.14844

218.4

[M+CH3COO]-

533.16409

225.3

[M+Na-2H]-

495.12491

192.8

[M]+

474.14969

204.0

[M]-

474.15079

204.0

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)(1-)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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