CID 155924452

Chembl5179804

Structural Information

Molecular Formula
C19H24O5
SMILES
CC(C)(C=C)C1=CC2=CC(=C(C=C2OC1=O)O)C[C@H](C(C)(C)O)O
InChI
InChI=1S/C19H24O5/c1-6-18(2,3)13-8-12-7-11(9-16(21)19(4,5)23)14(20)10-15(12)24-17(13)22/h6-8,10,16,20-21,23H,1,9H2,2-5H3/t16-/m1/s1
InChIKey
RXSGGKRYEGBNMH-MRXNPFEDSA-N
Compound name
6-[(2R)-2,3-dihydroxy-3-methylbutyl]-7-hydroxy-3-(2-methylbut-3-en-2-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

332.16238 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.16966 177.4
[M+Na]+ 355.15160 184.8
[M-H]- 331.15510 179.0
[M+NH4]+ 350.19620 189.6
[M+K]+ 371.12554 182.1
[M+H-H2O]+ 315.15964 172.1
[M+HCOO]- 377.16058 190.1
[M+CH3COO]- 391.17623 207.4
[M+Na-2H]- 353.13705 181.5
[M]+ 332.16183 180.6
[M]- 332.16293 180.6
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.