PubChemLite - Inositol 1,4,5-trisphosphate (C6H15O15P3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2+,3+,4-,5-,6-/m1/s1

InChIKey

MMWCIQZXVOZEGG-XJTPDSDZSA-N

Compound name

[(1R,2S,3R,4R,5S,6R)-2,3,5-trihydroxy-4,6-diphosphonooxycyclohexyl] 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]+	420.96965	186.6
[M+Na]+	442.95159	179.4
[M-H]-	418.95509	189.6
[M+NH4]+	437.99619	180.4
[M+K]+	458.92553	168.3
[M+H-H2O]+	402.95963	155.5
[M+HCOO]-	464.96057	202.7
[M+CH3COO]-	478.97622	208.1
[M+Na-2H]-	440.93704	179.7
[M]+	419.96182	179.5
[M]-	419.96292	179.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.96965

186.6

[M+Na]+

442.95159

179.4

[M-H]-

418.95509

189.6

[M+NH4]+

437.99619

180.4

[M+K]+

458.92553

168.3

[M+H-H2O]+

402.95963

155.5

[M+HCOO]-

464.96057

202.7

[M+CH3COO]-

478.97622

208.1

[M+Na-2H]-

440.93704

179.7

[M]+

419.96182

179.5

[M]-

419.96292

179.5

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

Inositol 1,4,5-trisphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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