CID 101695775

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

Structural Information

Molecular Formula
C43H49O24
SMILES
COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C=CC6=CC(=C(C=C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C43H48O24/c1-59-24-9-17(4-6-20(24)47)40-26(12-19-22(61-40)10-18(46)11-23(19)62-41-37(56)34(53)31(50)27(13-44)65-41)64-43-39(58)36(55)33(52)29(67-43)15-60-30(49)7-3-16-2-5-21(48)25(8-16)63-42-38(57)35(54)32(51)28(14-45)66-42/h2-12,27-29,31-39,41-45,50-58H,13-15H2,1H3,(H2-,46,47,48,49)/p+1/t27-,28-,29-,31-,32-,33-,34+,35+,36+,37-,38-,39-,41-,42-,43-/m1/s1
InChIKey
MRYLLGRTCPVXBO-CKUBBGCWSA-O
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxyoxan-2-yl]methyl 3-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

949.26135 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.26863 286.2
[M+Na]+ 972.25057 292.4
[M-H]- 948.25407 285.4
[M+NH4]+ 967.29517 290.0
[M+K]+ 988.22451 287.2
[M+H-H2O]+ 932.25861 283.8
[M+HCOO]- 994.25955 290.7
[M+CH3COO]- 1008.2752 293.4
[M+Na-2H]- 970.23602 315.7
[M]+ 949.26080 310.5
[M]- 949.26190 310.5
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.