CID 6475192

Dibenzhydryl (2s,3s)-2,3-bis[[(e)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioate

Structural Information

Molecular Formula
C48H38O12
SMILES
C1=CC=C(C=C1)C(OC(=O)[C@@H](OC(=O)/C=C/C2=CC(=C(C=C2)O)O)[C@H](OC(=O)/C=C/C3=CC(=C(C=C3)O)O)C(=O)OC(C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C48H38O12/c49-37-25-21-31(29-39(37)51)23-27-41(53)57-45(47(55)59-43(33-13-5-1-6-14-33)34-15-7-2-8-16-34)46(58-42(54)28-24-32-22-26-38(50)40(52)30-32)48(56)60-44(35-17-9-3-10-18-35)36-19-11-4-12-20-36/h1-30,43-46,49-52H/b27-23+,28-24+/t45-,46-/m0/s1
InChIKey
OROIAOZWJKIVDU-RKBFBIBYSA-N
Compound name
dibenzhydryl (2S,3S)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

806.2363 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.24358 274.6
[M+Na]+ 829.22552 266.4
[M-H]- 805.22902 283.8
[M+NH4]+ 824.27012 261.0
[M+K]+ 845.19946 268.3
[M+H-H2O]+ 789.23356 259.0
[M+HCOO]- 851.23450 279.5
[M+CH3COO]- 865.25015 284.9
[M+Na-2H]- 827.21097 265.7
[M]+ 806.23575 273.9
[M]- 806.23685 273.9
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.