CID 6479297

[(2s,3r,4r,5s,6s)-5-acetoxy-3-[(e)-3-(4-acetoxyphenyl)prop-2-enoyl]oxy-2-[5,7-diacetoxy-2-(4-acetoxyphenyl)-4-oxo-chromen-3-yl]oxy-6-methyl-tetrahydropyran-4-yl] (e)-3-(4-acetoxyphenyl)prop-2-enoate

Structural Information

Molecular Formula
C51H44O20
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3)OC(=O)C)OC(=O)C)C4=CC=C(C=C4)OC(=O)C)OC(=O)/C=C/C5=CC=C(C=C5)OC(=O)C)OC(=O)/C=C/C6=CC=C(C=C6)OC(=O)C)OC(=O)C
InChI
InChI=1S/C51H44O20/c1-26-46(67-32(7)57)49(69-42(58)22-12-33-8-16-36(17-9-33)62-27(2)52)50(70-43(59)23-13-34-10-18-37(19-11-34)63-28(3)53)51(61-26)71-48-45(60)44-40(66-31(6)56)24-39(65-30(5)55)25-41(44)68-47(48)35-14-20-38(21-15-35)64-29(4)54/h8-26,46,49-51H,1-7H3/b22-12+,23-13+/t26-,46-,49+,50+,51-/m0/s1
InChIKey
WYIXGFYNDHVJQP-JRRLVHSMSA-N
Compound name
[(2S,3R,4R,5S,6S)-5-acetyloxy-3-[(E)-3-(4-acetyloxyphenyl)prop-2-enoyl]oxy-2-[5,7-diacetyloxy-2-(4-acetyloxyphenyl)-4-oxochromen-3-yl]oxy-6-methyloxan-4-yl] (E)-3-(4-acetyloxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

976.2426 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.24988 299.4
[M+Na]+ 999.23182 303.4
[M-H]- 975.23532 306.6
[M+NH4]+ 994.27642 303.3
[M+K]+ 1015.2058 287.4
[M+H-H2O]+ 959.23986 284.3
[M+HCOO]- 1021.2408 303.8
[M+CH3COO]- 1035.2565 306.2
[M+Na-2H]- 997.21727 324.2
[M]+ 976.24205 329.3
[M]- 976.24315 329.3
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.