CID 4534

Nordihydroguaretic acid

Structural Information

Molecular Formula
C18H22O4
SMILES
CC(CC1=CC(=C(C=C1)O)O)C(C)CC2=CC(=C(C=C2)O)O
InChI
InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
InChIKey
HCZKYJDFEPMADG-UHFFFAOYSA-N
Compound name
4-[4-(3,4-dihydroxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1924
References

52123
Patents

302.1518 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.15908 171.6
[M+Na]+ 325.14102 177.4
[M-H]- 301.14452 173.3
[M+NH4]+ 320.18562 184.2
[M+K]+ 341.11496 173.0
[M+H-H2O]+ 285.14906 164.9
[M+HCOO]- 347.15000 187.3
[M+CH3COO]- 361.16565 199.3
[M+Na-2H]- 323.12647 170.4
[M]+ 302.15125 170.8
[M]- 302.15235 170.8
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.