PubChemLite - 1,2-dioctanoyl-sn-glycero-3-phospho-(1d-myo-inositol-3,4,5-trisphosphate) (C25H50O22P4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H50O22P4/c1-3-5-7-9-11-13-18(26)41-15-17(43-19(27)14-12-10-8-6-4-2)16-42-51(39,40)47-22-20(28)23(44-48(30,31)32)25(46-50(36,37)38)24(21(22)29)45-49(33,34)35/h17,20-25,28-29H,3-16H2,1-2H3,(H,39,40)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38)/t17-,20+,21+,22?,23-,24+,25?/m1/s1

InChIKey

ANFYVAHJWGJYAT-FWIVIUFLSA-N

Compound name

[(2R)-3-[[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]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]+	827.18172	249.2
[M+Na]+	849.16366	252.4
[M+NH4]+	844.20826	250.0
[M+K]+	865.13760	250.4
[M-H]-	825.16716	243.8
[M+Na-2H]-	847.14911	255.8
[M]+	826.17389	248.2
[M]-	826.17499	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

827.18172

249.2

[M+Na]+

849.16366

252.4

[M+NH4]+

844.20826

250.0

[M+K]+

865.13760

250.4

[M-H]-

825.16716

243.8

[M+Na-2H]-

847.14911

255.8

[M]+

826.17389

248.2

[M]-

826.17499

248.2

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-3,4,5-trisphosphate)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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