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]+ 331.154006 176.6
[M+Na]+ 353.135948 185.9
[M-H]- 329.139454 181.5
[M+NH4]+ 348.180553 191.3
[M+K]+ 369.109888 183.9
[M+H-H2O]+ 313.143990 172.7
[M+HCOO]- 375.144931 189.8
[M+CH3COO]- 389.160581 208.5
[M+Na-2H]- 351.121396 182.2
[M]+ 330.14618142 181.4
[M]- 330.14727858 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.