CID 13942383

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

Structural Information

Molecular Formula
C42H46O23
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)CO)O)O)O)C6=CC(=C(C=C6)O)O)O)O)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O)O
InChI
InChI=1S/C42H46O23/c1-15-28(49)31(52)34(55)40(59-15)58-14-25-38(64-26(48)9-4-16-2-6-18(44)7-3-16)33(54)36(57)42(63-25)65-39-30(51)27-22(47)11-19(60-41-35(56)32(53)29(50)24(13-43)62-41)12-23(27)61-37(39)17-5-8-20(45)21(46)10-17/h2-12,15,24-25,28-29,31-36,38,40-47,49-50,52-57H,13-14H2,1H3/b9-4+/t15-,24+,25+,28-,29+,31+,32-,33+,34+,35+,36+,38-,40+,41+,42-/m0/s1
InChIKey
MTAIYYRXJVZTFX-ARGZVMIHSA-N
Compound name
[(2R,3R,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

918.243 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 919.25028 286.3
[M+Na]+ 941.23222 290.6
[M-H]- 917.23572 285.8
[M+NH4]+ 936.27682 288.9
[M+K]+ 957.20616 285.7
[M+H-H2O]+ 901.24026 282.2
[M+HCOO]- 963.24120 289.6
[M+CH3COO]- 977.25685 292.3
[M+Na-2H]- 939.21767 313.2
[M]+ 918.24245 300.0
[M]- 918.24355 300.0
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.