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]+ 293.13835 165.3
[M+Na]+ 315.12029 173.5
[M-H]- 291.12379 169.6
[M+NH4]+ 310.16489 180.3
[M+K]+ 331.09423 172.8
[M+H-H2O]+ 275.12833 159.0
[M+HCOO]- 337.12927 183.5
[M+CH3COO]- 351.14492 201.9
[M+Na-2H]- 313.10574 171.3
[M]+ 292.13052 171.9
[M]- 292.13162 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.