PubChemLite - Inositol 1,3,4,5-tetrakisphosphate (C6H16O18P4)

Structural Information

Molecular Formula

SMILES

[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O

InChI

InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3?,4-,5+,6?/m0/s1

InChIKey

CIPFCGZLFXVXBG-FTSGZOCFSA-N

Compound name

[(1S,2S,4S,5R)-2,4-dihydroxy-3,5,6-triphosphonooxycyclohexyl] 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]+	500.93598	183.4
[M+Na]+	522.91792	185.8
[M+NH4]+	517.96252	183.1
[M+K]+	538.89186	186.6
[M-H]-	498.92142	175.8
[M+Na-2H]-	520.90337	187.2
[M]+	499.92815	180.6
[M]-	499.92925	180.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.93598

183.4

[M+Na]+

522.91792

185.8

[M+NH4]+

517.96252

183.1

[M+K]+

538.89186

186.6

[M-H]-

498.92142

175.8

[M+Na-2H]-

520.90337

187.2

[M]+

499.92815

180.6

[M]-

499.92925

180.6

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-tetrakisphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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