CID 101922573

[(2r,3s,4s,5r,6s)-6-[2-[3,4-dihydroxy-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C42H47O24
SMILES
C1=CC(=CC=C1C=CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC4=[O+]C(=C(C=C34)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C(=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C42H46O24/c43-12-25-30(50)33(53)36(56)41(64-25)62-23-8-16(7-20(47)29(23)49)39-24(63-42-37(57)34(54)31(51)26(13-44)65-42)11-19-21(60-39)9-18(46)10-22(19)61-40-38(58)35(55)32(52)27(66-40)14-59-28(48)6-3-15-1-4-17(45)5-2-15/h1-11,25-27,30-38,40-44,50-58H,12-14H2,(H3-,45,46,47,48,49)/p+1/t25-,26-,27-,30-,31-,32-,33+,34+,35+,36-,37-,38-,40-,41-,42-/m1/s1
InChIKey
YOXRYZQVIQLZEH-XQCSBWSISA-O
Compound name
[(2R,3S,4S,5R,6S)-6-[2-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

935.2457 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 936.25298 282.2
[M+Na]+ 958.23492 288.5
[M-H]- 934.23842 281.4
[M+NH4]+ 953.27952 286.1
[M+K]+ 974.20886 283.9
[M+H-H2O]+ 918.24296 279.9
[M+HCOO]- 980.24390 286.8
[M+CH3COO]- 994.25955 289.5
[M+Na-2H]- 956.22037 311.8
[M]+ 935.24515 306.2
[M]- 935.24625 306.2
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.