CID 86575647

[(2r,3r,4s)-6-hydroxy-4-(4-hydroxy-3-methoxy-phenyl)-3-(hydroxymethyl)-7-methoxy-tetralin-2-yl]methyl acetate

Structural Information

Molecular Formula
C22H26O7
SMILES
CC(=O)OC[C@@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1CO)C3=CC(=C(C=C3)O)OC)O)OC
InChI
InChI=1S/C22H26O7/c1-12(24)29-11-15-6-14-8-21(28-3)19(26)9-16(14)22(17(15)10-23)13-4-5-18(25)20(7-13)27-2/h4-5,7-9,15,17,22-23,25-26H,6,10-11H2,1-3H3/t15-,17-,22-/m0/s1
InChIKey
GLPDHBKKNXJJSL-YHEJKZAPSA-N
Compound name
[(2R,3R,4S)-6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.16785 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.17513 193.7
[M+Na]+ 425.15707 199.8
[M-H]- 401.16057 197.4
[M+NH4]+ 420.20167 203.9
[M+K]+ 441.13101 197.0
[M+H-H2O]+ 385.16511 185.6
[M+HCOO]- 447.16605 207.7
[M+CH3COO]- 461.18170 220.7
[M+Na-2H]- 423.14252 192.0
[M]+ 402.16730 197.4
[M]- 402.16840 197.4
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.