PubChemLite - [(2r)-2-formyloxy-3-[hydroxy-[(1r,2r,3r,4r,5s,6r)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] formate (C11H20O16P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C11H20O16P2/c12-3-23-1-5(24-4-13)2-25-29(21,22)27-11-8(16)6(14)7(15)10(9(11)17)26-28(18,19)20/h3-11,14-17H,1-2H2,(H,21,22)(H2,18,19,20)/t5-,6-,7-,8-,9-,10+,11-/m1/s1

InChIKey

XKZLCRBBRGPGIA-SSPWVROTSA-N

Compound name

[(2R)-2-formyloxy-3-[hydroxy-[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] formate

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]+	471.02992	205.2
[M+Na]+	493.01186	200.4
[M-H]-	469.01536	208.6
[M+NH4]+	488.05646	203.7
[M+K]+	508.98580	190.4
[M+H-H2O]+	453.01990	184.2
[M+HCOO]-	515.02084	220.1
[M+CH3COO]-	529.03649	220.3
[M+Na-2H]-	490.99731	185.6
[M]+	470.02209	200.3
[M]-	470.02319	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.02992

205.2

[M+Na]+

493.01186

200.4

[M-H]-

469.01536

208.6

[M+NH4]+

488.05646

203.7

[M+K]+

508.98580

190.4

[M+H-H2O]+

453.01990

184.2

[M+HCOO]-

515.02084

220.1

[M+CH3COO]-

529.03649

220.3

[M+Na-2H]-

490.99731

185.6

[M]+

470.02209

200.3

[M]-

470.02319

200.3

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

[(2r)-2-formyloxy-3-[hydroxy-[(1r,2r,3r,4r,5s,6r)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] formate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe