PubChemLite - {[(2,2-dihydroxy-ethyl)-(2,3,4,5-tetrahydroxy-6-phosphonooxy-hexyl)-amino]-methyl}-phosphonic acid (C9H23NO13P2)

Structural Information

Molecular Formula

SMILES

C([C@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)N(CC(O)O)CP(=O)(O)O

InChI

InChI=1S/C9H23NO13P2/c11-5(1-10(2-7(13)14)4-24(17,18)19)8(15)9(16)6(12)3-23-25(20,21)22/h5-9,11-16H,1-4H2,(H2,17,18,19)(H2,20,21,22)/t5-,6-,8-,9-/m1/s1

InChIKey

ATILYNKCRYHYEP-SQEXRHODSA-N

Compound name

[2,2-dihydroxyethyl-[(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-phosphonooxyhexyl]amino]methylphosphonic acid

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]+	416.07173	189.6
[M+Na]+	438.05367	185.8
[M-H]-	414.05717	194.8
[M+NH4]+	433.09827	186.4
[M+K]+	454.02761	178.7
[M+H-H2O]+	398.06171	167.4
[M+HCOO]-	460.06265	180.9
[M+CH3COO]-	474.07830	210.4
[M+Na-2H]-	436.03912	172.4
[M]+	415.06390	180.2
[M]-	415.06500	180.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.07173

189.6

[M+Na]+

438.05367

185.8

[M-H]-

414.05717

194.8

[M+NH4]+

433.09827

186.4

[M+K]+

454.02761

178.7

[M+H-H2O]+

398.06171

167.4

[M+HCOO]-

460.06265

180.9

[M+CH3COO]-

474.07830

210.4

[M+Na-2H]-

436.03912

172.4

[M]+

415.06390

180.2

[M]-

415.06500

180.2

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

{[(2,2-dihydroxy-ethyl)-(2,3,4,5-tetrahydroxy-6-phosphonooxy-hexyl)-amino]-methyl}-phosphonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe