CID 91511982

Chembl5174139

Structural Information

Molecular Formula
C16H20O5
SMILES
CC(C)([C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)OC)OC)O
InChI
InChI=1S/C16H20O5/c1-16(2,18)14(20-4)8-11-7-10-5-6-15(17)21-13(10)9-12(11)19-3/h5-7,9,14,18H,8H2,1-4H3/t14-/m1/s1
InChIKey
BJKLRKFULSVNGY-CQSZACIVSA-N
Compound name
6-[(2R)-3-hydroxy-2-methoxy-3-methylbutyl]-7-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

292.13107 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.138346 165.3
[M+Na]+ 315.120288 173.5
[M-H]- 291.123794 169.6
[M+NH4]+ 310.164893 180.3
[M+K]+ 331.094228 172.8
[M+H-H2O]+ 275.128330 159.0
[M+HCOO]- 337.129271 183.5
[M+CH3COO]- 351.144921 201.9
[M+Na-2H]- 313.105736 171.3
[M]+ 292.13052142 171.9
[M]- 292.13161858 171.9
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.