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]+ 977.249876 299.4
[M+Na]+ 999.231818 303.4
[M-H]- 975.235324 306.6
[M+NH4]+ 994.276423 303.3
[M+K]+ 1015.205758 287.4
[M+H-H2O]+ 959.239860 284.3
[M+HCOO]- 1021.240801 303.8
[M+CH3COO]- 1035.256451 306.2
[M+Na-2H]- 997.217266 324.2
[M]+ 976.24205142 329.3
[M]- 976.24314858 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.