CID 131751985

1,2-dihydrodehydroguaiaretic acid

Structural Information

Molecular Formula
C20H22O4
SMILES
CC1=CC2=CC(=C(C=C2C(=C1C)C3=CC(C(C=C3)O)OC)O)OC
InChI
InChI=1S/C20H22O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-10,16,18,21-22H,1-4H3
InChIKey
HKKHLGFWQTXGPF-UHFFFAOYSA-N
Compound name
8-(4-hydroxy-3-methoxycyclohexa-1,5-dien-1-yl)-3-methoxy-6,7-dimethylnaphthalen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

326.1518 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15908 176.7
[M+Na]+ 349.14102 186.1
[M-H]- 325.14452 182.7
[M+NH4]+ 344.18562 191.4
[M+K]+ 365.11496 181.7
[M+H-H2O]+ 309.14906 169.2
[M+HCOO]- 371.15000 194.9
[M+CH3COO]- 385.16565 210.0
[M+Na-2H]- 347.12647 178.0
[M]+ 326.15125 180.0
[M]- 326.15235 180.0
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

patents stripe