CID 21871876

2-(1,2-dihydroxyethyl)-3,6-bis(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol

Structural Information

Molecular Formula
C22H26O6
SMILES
CC1=CC=C(C=C1)C2C(C3(C2(C(C3C4=CC=C(C=C4)C)(C(CO)O)O)O)O)O
InChI
InChI=1S/C22H26O6/c1-12-3-7-14(8-4-12)17-19(25)21(27)18(15-9-5-13(2)6-10-15)20(26,16(24)11-23)22(17,21)28/h3-10,16-19,23-28H,11H2,1-2H3
InChIKey
MJPRYKBMEQUDDW-UHFFFAOYSA-N
Compound name
2-(1,2-dihydroxyethyl)-3,6-bis(4-methylphenyl)bicyclo[2.2.0]hexane-1,2,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.17294 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.180216 200.5
[M+Na]+ 409.162158 204.4
[M-H]- 385.165664 203.4
[M+NH4]+ 404.206763 202.1
[M+K]+ 425.136098 205.8
[M+H-H2O]+ 369.170200 186.8
[M+HCOO]- 431.171141 208.0
[M+CH3COO]- 445.186791 219.6
[M+Na-2H]- 407.147606 199.3
[M]+ 386.17239142 215.9
[M]- 386.17348858 215.9
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.