CID 54758705

Neocarratetraose 4-o-disulfate

Structural Information

Molecular Formula
C24H38O25S2
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]3OS(=O)(=O)O)CO)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)O)O)O
InChI
InChI=1S/C24H38O25S2/c25-1-5-15(48-50(33,34)35)19(10(28)21(32)41-5)46-23-12(30)18-14(8(44-23)4-40-18)45-24-13(31)20(16(6(2-26)42-24)49-51(36,37)38)47-22-11(29)17-9(27)7(43-22)3-39-17/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)/t5-,6-,7-,8-,9+,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21-,22-,23-,24+/m1/s1
InChIKey
PPWBJIYNGRTPNY-OKPLKWSVSA-N
Compound name
[(2R,3S,4R,5R,6S)-4-[[(1R,3R,4R,5S,8S)-4,8-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-6-[[(1R,3R,4R,5R,8S)-3-[(2R,3R,4R,5S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

790.1144 Da
Monoisotopic Mass

-8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.12168 251.6
[M+Na]+ 813.10362 251.3
[M-H]- 789.10712 248.2
[M+NH4]+ 808.14822 252.7
[M+K]+ 829.07756 260.9
[M+H-H2O]+ 773.11166 256.1
[M+HCOO]- 835.11260 254.1
[M+CH3COO]- 849.12825 257.5
[M+Na-2H]- 811.08907 267.7
[M]+ 790.11385 252.6
[M]- 790.11495 252.6
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.