CID 115089

Enterodiol

Structural Information

Molecular Formula
C18H22O4
SMILES
C1=CC(=CC(=C1)O)C[C@@H](CO)[C@@H](CC2=CC(=CC=C2)O)CO
InChI
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1
InChIKey
DWONJCNDULPHLV-HOTGVXAUSA-N
Compound name
(2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

256
References

2030
Patents

302.1518 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15908 172.1
[M+Na]+ 325.14102 176.1
[M-H]- 301.14452 172.9
[M+NH4]+ 320.18562 184.0
[M+K]+ 341.11496 171.4
[M+H-H2O]+ 285.14906 164.9
[M+HCOO]- 347.15000 187.8
[M+CH3COO]- 361.16565 196.6
[M+Na-2H]- 323.12647 172.3
[M]+ 302.15125 170.4
[M]- 302.15235 170.4
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