CID 71595192

3-[2,2-dimethyl-5-[(2s,4s,5s)-3,4,5-trihydroxy-6-[[(2r,4s,5r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-6-yl]propanoic acid

Structural Information

Molecular Formula
C26H36O14
SMILES
CC1(C=CC2=C(O1)C=CC(=C2O[C@H]3C([C@H]([C@@H](C(O3)CO[C@H]4C([C@H]([C@H](C(O4)CO)O)O)O)O)O)O)CCC(=O)O)C
InChI
InChI=1S/C26H36O14/c1-26(2)8-7-12-13(40-26)5-3-11(4-6-16(28)29)23(12)39-25-22(35)20(33)18(31)15(38-25)10-36-24-21(34)19(32)17(30)14(9-27)37-24/h3,5,7-8,14-15,17-22,24-25,27,30-35H,4,6,9-10H2,1-2H3,(H,28,29)/t14?,15?,17-,18+,19-,20-,21?,22?,24+,25-/m0/s1
InChIKey
NQAQCZORTDQVFT-FGEQESJRSA-N
Compound name
3-[2,2-dimethyl-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-6-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

572.2105 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.21778 227.8
[M+Na]+ 595.19972 229.7
[M-H]- 571.20322 222.4
[M+NH4]+ 590.24432 228.2
[M+K]+ 611.17366 225.8
[M+H-H2O]+ 555.20776 220.0
[M+HCOO]- 617.20870 230.4
[M+CH3COO]- 631.22435 249.5
[M+Na-2H]- 593.18517 251.6
[M]+ 572.20995 233.0
[M]- 572.21105 233.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.