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]+ 333.169656 177.4
[M+Na]+ 355.151598 184.8
[M-H]- 331.155104 179.0
[M+NH4]+ 350.196203 189.6
[M+K]+ 371.125538 182.1
[M+H-H2O]+ 315.159640 172.1
[M+HCOO]- 377.160581 190.1
[M+CH3COO]- 391.176231 207.4
[M+Na-2H]- 353.137046 181.5
[M]+ 332.16183142 180.6
[M]- 332.16292858 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.