CID 21635757

2,6-dihydroxy-4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[4-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]-1-benzofuran-3-one

Structural Information

Molecular Formula
C27H32O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CC3(C(=O)C4=C(O3)C=C(C=C4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O
InChI
InChI=1S/C27H32O15/c1-10-18(30)20(32)22(34)25(38-10)39-13-4-2-11(3-5-13)8-27(37)24(36)17-14(6-12(29)7-15(17)42-27)40-26-23(35)21(33)19(31)16(9-28)41-26/h2-7,10,16,18-23,25-26,28-35,37H,8-9H2,1H3/t10-,16+,18-,19+,20+,21-,22+,23+,25-,26+,27?/m0/s1
InChIKey
GRXIBUCMIOIMAU-UKILVTAVSA-N
Compound name
2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]methyl]-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.17413 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.18141 232.2
[M+Na]+ 619.16335 235.8
[M-H]- 595.16685 228.4
[M+NH4]+ 614.20795 233.6
[M+K]+ 635.13729 235.6
[M+H-H2O]+ 579.17139 224.5
[M+HCOO]- 641.17233 235.5
[M+CH3COO]- 655.18798 239.7
[M+Na-2H]- 617.14880 252.1
[M]+ 596.17358 237.8
[M]- 596.17468 237.8
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.