CID 11531308

Dimethyl (1r,4s)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

Structural Information

Molecular Formula
C22H18O7
SMILES
COC(=O)C1=C([C@@H]2C(=C([C@H]1O2)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O)C(=O)OC
InChI
InChI=1S/C22H18O7/c1-27-21(25)17-18(22(26)28-2)20-16(12-5-9-14(24)10-6-12)15(19(17)29-20)11-3-7-13(23)8-4-11/h3-10,19-20,23-24H,1-2H3/t19-,20+
InChIKey
CRLQCBACIMUGDZ-BGYRXZFFSA-N
Compound name
dimethyl (1S,4R)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

394.10526 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.11254 189.5
[M+Na]+ 417.09448 197.5
[M-H]- 393.09798 198.6
[M+NH4]+ 412.13908 203.3
[M+K]+ 433.06842 195.8
[M+H-H2O]+ 377.10252 184.0
[M+HCOO]- 439.10346 207.7
[M+CH3COO]- 453.11911 217.8
[M+Na-2H]- 415.07993 187.7
[M]+ 394.10471 196.4
[M]- 394.10581 196.4
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

patents stripe