CID 21629876

3-[(2s,3r,4s,5s,6r)-6-[[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C33H40O20
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@](CO5)(CO)O)O)O)O)O)C6=CC(=C(C=C6)O)OC)O)O)O)O
InChI
InChI=1S/C33H40O20/c1-11-20(37)23(40)25(42)30(49-11)50-13-6-15(36)19-17(7-13)51-27(12-3-4-14(35)16(5-12)46-2)28(22(19)39)53-31-26(43)24(41)21(38)18(52-31)8-47-32-29(44)33(45,9-34)10-48-32/h3-7,11,18,20-21,23-26,29-32,34-38,40-45H,8-10H2,1-2H3/t11-,18+,20-,21+,23+,24-,25+,26+,29-,30-,31-,32+,33+/m0/s1
InChIKey
IMCHSJLXDHJNGT-RAYRWUAXSA-N
Compound name
3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

756.2113 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.21858 259.4
[M+Na]+ 779.20052 263.1
[M-H]- 755.20402 257.3
[M+NH4]+ 774.24512 261.4
[M+K]+ 795.17446 262.7
[M+H-H2O]+ 739.20856 255.4
[M+HCOO]- 801.20950 262.7
[M+CH3COO]- 815.22515 266.2
[M+Na-2H]- 777.18597 281.5
[M]+ 756.21075 267.2
[M]- 756.21185 267.2
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.