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]+ 317.174726 175.8
[M+Na]+ 339.156668 181.6
[M-H]- 315.160174 178.7
[M+NH4]+ 334.201273 188.5
[M+K]+ 355.130608 177.8
[M+H-H2O]+ 299.164710 168.6
[M+HCOO]- 361.165651 192.7
[M+CH3COO]- 375.181301 204.4
[M+Na-2H]- 337.142116 174.5
[M]+ 316.16690142 177.2
[M]- 316.16799858 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.