CID 54758591

Neocarratetraose 4-o-sulfate

Structural Information

Molecular Formula
C24H38O22S
SMILES
C1[C@@H]2[C@@H]([C@H](O1)[C@H]([C@H](O2)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4[C@H]5CO[C@@H]4[C@H]([C@H](O5)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6OS(=O)(=O)O)CO)O)O)O)CO)O)O)O
InChI
InChI=1S/C24H38O22S/c25-1-5-9(27)18(44-22-12(30)17-10(28)7(41-22)3-37-17)13(31)23(40-5)43-15-8-4-38-19(15)14(32)24(42-8)45-20-11(29)21(33)39-6(2-26)16(20)46-47(34,35)36/h5-33H,1-4H2,(H,34,35,36)/t5-,6-,7-,8-,9+,10+,11-,12-,13-,14-,15+,16+,17+,18+,19-,20-,21-,22-,23+,24-/m1/s1
InChIKey
GJJWTYKIIKCNMQ-FIJVXFBFSA-N
Compound name
[(2R,3S,4R,5R,6R)-4-[[(1R,3R,4R,5R,8S)-8-[(2S,3R,4S,5S,6R)-4-[[(1R,3R,4R,5S,8S)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

710.15753 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.16481 245.4
[M+Na]+ 733.14675 243.3
[M-H]- 709.15025 239.8
[M+NH4]+ 728.19135 245.4
[M+K]+ 749.12069 255.5
[M+H-H2O]+ 693.15479 248.8
[M+HCOO]- 755.15573 247.0
[M+CH3COO]- 769.17138 250.7
[M+Na-2H]- 731.13220 261.9
[M]+ 710.15698 243.5
[M]- 710.15808 243.5
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.