CID 3085130

Gleptoferron

Structural Information

Molecular Formula
C13H24O13
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OCC(C(C(C(C(C(=O)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C13H24O13/c14-1-4-6(17)8(19)11(22)13(26-4)25-2-3(15)5(16)7(18)9(20)10(21)12(23)24/h3-11,13-22H,1-2H2,(H,23,24)/t3?,4-,5?,6-,7?,8+,9?,10?,11-,13+/m1/s1
InChIKey
CDXJPGDTQSCRGD-BAMMHMRTSA-N
Compound name
2,3,4,5,6-pentahydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

280
Patents

388.1217 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.12898 178.9
[M+Na]+ 411.11092 177.2
[M-H]- 387.11442 168.6
[M+NH4]+ 406.15552 181.0
[M+K]+ 427.08486 180.4
[M+H-H2O]+ 371.11896 172.6
[M+HCOO]- 433.11990 178.5
[M+CH3COO]- 447.13555 205.7
[M+Na-2H]- 409.09637 170.2
[M]+ 388.12115 174.6
[M]- 388.12225 174.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.