CID 155924453

Chembl5195163

Structural Information

Molecular Formula
C19H22O5
SMILES
CC(C)(C=C)C1=CC2=CC3=C(C=C2OC1=O)O[C@@H]([C@H]3O)C(C)(C)O
InChI
InChI=1S/C19H22O5/c1-6-18(2,3)12-8-10-7-11-14(9-13(10)24-17(12)21)23-16(15(11)20)19(4,5)22/h6-9,15-16,20,22H,1H2,2-5H3/t15-,16-/m0/s1
InChIKey
HIYFSEDSEURCQW-HOTGVXAUSA-N
Compound name
(2S,3S)-3-hydroxy-2-(2-hydroxypropan-2-yl)-6-(2-methylbut-3-en-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

330.14673 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15401 176.6
[M+Na]+ 353.13595 185.9
[M-H]- 329.13945 181.5
[M+NH4]+ 348.18055 191.3
[M+K]+ 369.10989 183.9
[M+H-H2O]+ 313.14399 172.7
[M+HCOO]- 375.14493 189.8
[M+CH3COO]- 389.16058 208.5
[M+Na-2H]- 351.12140 182.2
[M]+ 330.14618 181.4
[M]- 330.14728 181.4
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.