CID 102370454

[(2r,3r,4r,5r,6s)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C43H48O22
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(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O)O
InChI
InChI=1S/C43H48O22/c1-16-29(48)32(51)35(54)41(59-16)58-15-26-39(64-27(47)11-5-18-4-10-22(45)24(12-18)57-3)34(53)37(56)43(63-26)65-40-31(50)28-23(46)13-21(61-42-36(55)33(52)30(49)17(2)60-42)14-25(28)62-38(40)19-6-8-20(44)9-7-19/h4-14,16-17,26,29-30,32-37,39,41-46,48-49,51-56H,15H2,1-3H3/b11-5+/t16-,17-,26+,29-,30-,32+,33+,34+,35+,36+,37+,39-,41+,42-,43-/m0/s1
InChIKey
PQVHQKUGFZSZMZ-PSSBUZKRSA-N
Compound name
[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

916.26373 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.27101 289.0
[M+Na]+ 939.25295 293.6
[M-H]- 915.25645 288.6
[M+NH4]+ 934.29755 291.7
[M+K]+ 955.22689 287.5
[M+H-H2O]+ 899.26099 284.6
[M+HCOO]- 961.26193 292.4
[M+CH3COO]- 975.27758 295.1
[M+Na-2H]- 937.23840 315.9
[M]+ 916.26318 304.0
[M]- 916.26428 304.0
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.