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]+ 403.17513 193.3
[M+Na]+ 425.15707 200.7
[M-H]- 401.16057 203.1
[M+NH4]+ 420.20167 204.3
[M+K]+ 441.13101 199.4
[M+H-H2O]+ 385.16511 185.1
[M+HCOO]- 447.16605 213.1
[M+CH3COO]- 461.18170 222.7
[M+Na-2H]- 423.14252 191.2
[M]+ 402.16730 201.4
[M]- 402.16840 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.