CID 46832155

Propylguaiacol-dimer

Structural Information

Molecular Formula
C20H24O4
SMILES
CCCC1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2C)C3=CC(=C(C=C3)O)OC
InChI
InChI=1S/C20H24O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h7-12,19,21H,5-6H2,1-4H3/t12-,19-/m0/s1
InChIKey
KXTZWNLTEJAHKW-BUXKBTBVSA-N
Compound name
2-methoxy-4-[(2S,3S)-7-methoxy-3-methyl-5-propyl-2,3-dihydro-1-benzofuran-2-yl]phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

137
Patents

328.16745 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.174726 178.4
[M+Na]+ 351.156668 187.4
[M-H]- 327.160174 186.1
[M+NH4]+ 346.201273 194.2
[M+K]+ 367.130608 184.5
[M+H-H2O]+ 311.164710 171.7
[M+HCOO]- 373.165651 198.1
[M+CH3COO]- 387.181301 210.8
[M+Na-2H]- 349.142116 179.0
[M]+ 328.16690142 184.6
[M]- 328.16799858 184.6
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