5-diphospho-myo-inositol 1,3,4,6-tetrakisphosphate (C6H18O24P6)

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)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O

InChI

InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(29-36(23,24)30-35(20,21)22)5(28-34(17,18)19)3(1)26-32(11,12)13/h1-7H,(H,23,24)(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

FFZGWHDHUIRNPY-UYSNGIAKSA-N

Compound name

[(2R,3S,5R,6S)-4-hydroxy-2,3,5,6-tetraphosphonooxycyclohexyl] phosphono hydrogen 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]+	660.868676	188.3
[M+Na]+	682.850618	192.9
[M-H]-	658.854124	193.4
[M+NH4]+	677.895223	189.6
[M+K]+	698.824558	185.8
[M+H-H2O]+	642.858660	179.2
[M+HCOO]-	704.859601	192.9
[M+CH3COO]-	718.875251	247.1
[M+Na-2H]-	680.836066	201.2
[M]+	659.86085142	162.3
[M]-	659.86194858	162.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

660.868676

188.3

[M+Na]+

682.850618

192.9

[M-H]-

658.854124

193.4

[M+NH4]+

677.895223

189.6

[M+K]+

698.824558

185.8

[M+H-H2O]+

642.858660

179.2

[M+HCOO]-

704.859601

192.9

[M+CH3COO]-

718.875251

247.1

[M+Na-2H]-

680.836066

201.2

[M]+

659.86085142

162.3

[M]-

659.86194858

162.3

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

5-diphospho-myo-inositol 1,3,4,6-tetrakisphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe