PubChemLite - Inositol 1,3,4,5,6-pentakisphosphate (C6H17O21P5)

Structural Information

Molecular Formula

SMILES

[C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

InChI

InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1?,2-,3+,4+,5-,6?

InChIKey

CTPQAXVNYGZUAJ-UYSNGIAKSA-N

Compound name

[(1S,2R,4S,5R)-3-hydroxy-2,4,5,6-tetraphosphonooxycyclohexyl] dihydrogen phosphate

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]+	580.90228	179.7
[M+Na]+	602.88422	184.0
[M-H]-	578.88772	182.5
[M+NH4]+	597.92882	180.6
[M+K]+	618.85816	177.3
[M+H-H2O]+	562.89226	169.4
[M+HCOO]-	624.89320	184.1
[M+CH3COO]-	638.90885	235.0
[M+Na-2H]-	600.86967	191.8
[M]+	579.89445	157.1
[M]-	579.89555	157.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.90228

179.7

[M+Na]+

602.88422

184.0

[M-H]-

578.88772

182.5

[M+NH4]+

597.92882

180.6

[M+K]+

618.85816

177.3

[M+H-H2O]+

562.89226

169.4

[M+HCOO]-

624.89320

184.1

[M+CH3COO]-

638.90885

235.0

[M+Na-2H]-

600.86967

191.8

[M]+

579.89445

157.1

[M]-

579.89555

157.1

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

Inositol 1,3,4,5,6-pentakisphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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