PubChemLite - 5-pp-insp5 (C6H19O27P7)

Structural Information

Molecular Formula

SMILES

[C@H]1([C@H](C([C@@H]([C@@H](C1OP(=O)(O)O)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/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1?,2-,3+,4-,5-,6?/m1/s1

InChIKey

UPHPWXPNZIOZJL-GCVPSNMTSA-N

Compound name

[(2R,3R,5S,6R)-2,3,4,5,6-pentaphosphonooxycyclohexyl] 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]+	740.83498	198.1
[M+Na]+	762.81692	203.0
[M-H]-	738.82042	205.4
[M+NH4]+	757.86152	199.8
[M+K]+	778.79086	195.7
[M+H-H2O]+	722.82496	190.2
[M+HCOO]-	784.82590	202.9
[M+CH3COO]-	798.84155	257.7
[M+Na-2H]-	760.80237	212.5
[M]+	739.82715	169.5
[M]-	739.82825	169.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

740.83498

198.1

[M+Na]+

762.81692

203.0

[M-H]-

738.82042

205.4

[M+NH4]+

757.86152

199.8

[M+K]+

778.79086

195.7

[M+H-H2O]+

722.82496

190.2

[M+HCOO]-

784.82590

202.9

[M+CH3COO]-

798.84155

257.7

[M+Na-2H]-

760.80237

212.5

[M]+

739.82715

169.5

[M]-

739.82825

169.5

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

5-pp-insp5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe