CID 641789

Hernanol

Structural Information

Molecular Formula
C22H26O7
SMILES
COC1=CC(=CC(=C1OC)OC)C[C@@H]2[C@H](COC2=O)CC3=CC(=C(C=C3)O)OC
InChI
InChI=1S/C22H26O7/c1-25-18-9-13(5-6-17(18)23)7-15-12-29-22(24)16(15)8-14-10-19(26-2)21(28-4)20(11-14)27-3/h5-6,9-11,15-16,23H,7-8,12H2,1-4H3/t15-,16+/m0/s1
InChIKey
NQDCTUUMEFECTD-JKSUJKDBSA-N
Compound name
(3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

402.16785 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.175126 193.3
[M+Na]+ 425.157068 200.7
[M-H]- 401.160574 203.1
[M+NH4]+ 420.201673 204.3
[M+K]+ 441.131008 199.4
[M+H-H2O]+ 385.165110 185.1
[M+HCOO]- 447.166051 213.1
[M+CH3COO]- 461.181701 222.7
[M+Na-2H]- 423.142516 191.2
[M]+ 402.16730142 201.4
[M]- 402.16839858 201.4
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

No patent data available for this compound.