CID 72941563

Tetragalacturonic acid hydroxymethylester

Structural Information

Molecular Formula
C28H42O29
SMILES
C(O)OC(=O)[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)OCO)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)OCO)O[C@@H]4[C@@H]([C@H]([C@H](O[C@@H]4C(=O)OCO)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C28H42O29/c29-1-47-22(43)17-6(34)5(33)11(39)26(55-17)53-15-8(36)13(41)28(57-19(15)24(45)49-3-31)54-16-9(37)12(40)27(56-20(16)25(46)50-4-32)52-14-7(35)10(38)21(42)51-18(14)23(44)48-2-30/h5-21,26-42H,1-4H2/t5-,6+,7+,8+,9+,10+,11+,12+,13+,14+,15+,16+,17-,18-,19-,20-,21-,26-,27-,28-/m0/s1
InChIKey
PGQMFCVZFGJVNB-LRVJTQDXSA-N
Compound name
hydroxymethyl (2S,3R,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-6-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)-6-[(2S,3R,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethoxycarbonyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

842.18115 Da
Monoisotopic Mass

-9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.18843 260.3
[M+Na]+ 865.17037 260.9
[M+NH4]+ 860.21497 261.5
[M+K]+ 881.14431 267.0
[M-H]- 841.17387 255.2
[M+Na-2H]- 863.15582 286.4
[M]+ 842.18060 259.9
[M]- 842.18170 259.9
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

patents stripe