CID 101085691

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

Structural Information

Molecular Formula
C43H49O24
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C=CC6=CC(=C(C=C6)O)OC)O)O)O)O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C43H48O24/c1-15-30(49)34(53)37(56)41(62-15)61-14-28-33(52)36(55)39(58)43(67-28)65-26-12-19-23(63-40(26)17-8-21(46)31(50)22(47)9-17)10-18(44)11-24(19)64-42-38(57)35(54)32(51)27(66-42)13-60-29(48)6-4-16-3-5-20(45)25(7-16)59-2/h3-12,15,27-28,30,32-39,41-43,49,51-58H,13-14H2,1-2H3,(H4-,44,45,46,47,48,50)/p+1/t15-,27+,28+,30-,32+,33-,34+,35-,36-,37+,38+,39+,41+,42+,43+/m0/s1
InChIKey
XSHPSKFSSTZIJP-WJFGPNPMSA-O
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[7-hydroxy-2-(3,4,5-trihydroxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)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 286.5
[M+Na]+ 972.25057 293.2
[M-H]- 948.25407 286.1
[M+NH4]+ 967.29517 290.6
[M+K]+ 988.22451 287.5
[M+H-H2O]+ 932.25861 284.6
[M+HCOO]- 994.25955 291.3
[M+CH3COO]- 1008.2752 293.9
[M+Na-2H]- 970.23602 316.5
[M]+ 949.26080 311.3
[M]- 949.26190 311.3
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.