CID 476855

Chembl101175

Structural Information

Molecular Formula
C19H24O4
SMILES
C[C@@H](CC1=CC(=C(C=C1)O)O)[C@H](C)CC2=CC(=C(C=C2)OC)O
InChI
InChI=1S/C19H24O4/c1-12(8-14-4-6-16(20)17(21)10-14)13(2)9-15-5-7-19(23-3)18(22)11-15/h4-7,10-13,20-22H,8-9H2,1-3H3/t12-,13+/m0/s1
InChIKey
AQFBDCAGEIMHAX-QWHCGFSZSA-N
Compound name
4-[(2S,3R)-4-(3-hydroxy-4-methoxyphenyl)-2,3-dimethylbutyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.16745 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.17473 175.8
[M+Na]+ 339.15667 181.6
[M-H]- 315.16017 178.7
[M+NH4]+ 334.20127 188.5
[M+K]+ 355.13061 177.8
[M+H-H2O]+ 299.16471 168.6
[M+HCOO]- 361.16565 192.7
[M+CH3COO]- 375.18130 204.4
[M+Na-2H]- 337.14212 174.5
[M]+ 316.16690 177.2
[M]- 316.16800 177.2
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.