CID 24847857

Dtxsid70907658

Structural Information

Molecular Formula
C31H56O22
SMILES
CC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC)O)O)OC4C(C(C(C(O4)CO)OC)O)OCC(C)(CO)O)O)O)O)O
InChI
InChI=1S/C31H56O22/c1-11-16(36)17(37)25(14(7-34)48-11)52-29-21(41)19(39)26(15(51-29)8-46-28-20(40)18(38)23(44-3)12(5-32)49-28)53-30-27(47-10-31(2,43)9-35)22(42)24(45-4)13(6-33)50-30/h11-30,32-43H,5-10H2,1-4H3
InChIKey
VYIPQJQYDCRXMM-UHFFFAOYSA-N
Compound name
5-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxymethyl]-5-[3-(2,3-dihydroxy-2-methylpropoxy)-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

0
Patents

780.3263 Da
Monoisotopic Mass

-8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.33358 259.9
[M+Na]+ 803.31552 258.7
[M-H]- 779.31902 253.5
[M+NH4]+ 798.36012 258.9
[M+K]+ 819.28946 258.0
[M+H-H2O]+ 763.32356 257.4
[M+HCOO]- 825.32450 260.3
[M+CH3COO]- 839.34015 263.9
[M+Na-2H]- 801.30097 286.2
[M]+ 780.32575 254.4
[M]- 780.32685 254.4
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.