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 265.4
[M+Na]+ 865.17037 260.3
[M-H]- 841.17387 262.9
[M+NH4]+ 860.21497 264.1
[M+K]+ 881.14431 261.4
[M+H-H2O]+ 825.17841 262.8
[M+HCOO]- 887.17935 265.3
[M+CH3COO]- 901.19500 268.6
[M+Na-2H]- 863.15582 291.9
[M]+ 842.18060 259.1
[M]- 842.18170 259.1
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