CID 5461149

Chebi:58891

Structural Information

Molecular Formula
C12H22NO12P
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]3[C@H]2OP(=O)(O3)O)O)O)O)N)O)O)O
InChI
InChI=1S/C12H22NO12P/c13-3-5(16)4(15)2(1-14)22-12(3)23-9-7(18)6(17)8(19)10-11(9)25-26(20,21)24-10/h2-12,14-19H,1,13H2,(H,20,21)/t2-,3-,4-,5-,6+,7+,8-,9-,10-,11+,12-/m1/s1
InChIKey
ZULNQPCZALKHMF-LBZOJLJLSA-N
Compound name
(3aS,4R,5S,6S,7R,7aR)-4-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]dioxaphosphole-5,6,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

403.08795 Da
Monoisotopic Mass

-7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.09523 186.7
[M+Na]+ 426.07717 190.2
[M-H]- 402.08067 185.3
[M+NH4]+ 421.12177 193.4
[M+K]+ 442.05111 192.7
[M+H-H2O]+ 386.08521 180.4
[M+HCOO]- 448.08615 195.2
[M+CH3COO]- 462.10180 215.9
[M+Na-2H]- 424.06262 210.2
[M]+ 403.08740 186.7
[M]- 403.08850 186.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.