CID 138911138

Chebi:144446

Structural Information

Molecular Formula
C37H38O20
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)O)O)O)O
InChI
InChI=1S/C37H38O20/c1-13-26(44)31(49)35(57-36-32(50)30(48)28(46)23(55-36)12-52-24(43)6-4-14-3-5-17(39)21(7-14)51-2)37(53-13)56-34-29(47)25-18(40)10-16(38)11-22(25)54-33(34)15-8-19(41)27(45)20(42)9-15/h3-11,13,23,26,28,30-32,35-42,44-46,48-50H,12H2,1-2H3/b6-4+/t13-,23+,26-,28+,30-,31+,32+,35+,36-,37-/m0/s1
InChIKey
FDLCWZWBKKRDLM-SIZJWXLGSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.1956 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.20288 268.1
[M+Na]+ 825.18482 273.1
[M-H]- 801.18832 267.2
[M+NH4]+ 820.22942 270.6
[M+K]+ 841.15876 266.5
[M+H-H2O]+ 785.19286 261.3
[M+HCOO]- 847.19380 271.8
[M+CH3COO]- 861.20945 275.0
[M+Na-2H]- 823.17027 293.1
[M]+ 802.19505 282.4
[M]- 802.19615 282.4
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.