CID 477542

(8s,9r,10r)-5-sec-butoxy-10-hydroxy-8,9-dimethyl-4-propyl-9,10-dihydro-8h-pyrano[2,3-f]chromen-2-one

Structural Information

Molecular Formula
C21H28O5
SMILES
CCCC1=CC(=O)OC2=C3[C@@H]([C@H]([C@@H](OC3=CC(=C12)OC(C)CC)C)C)O
InChI
InChI=1S/C21H28O5/c1-6-8-14-9-17(22)26-21-18(14)15(24-11(3)7-2)10-16-19(21)20(23)12(4)13(5)25-16/h9-13,20,23H,6-8H2,1-5H3/t11?,12-,13-,20+/m0/s1
InChIKey
RPWWRZUKAUDHEL-PVVTYUGBSA-N
Compound name
(8S,9R,10R)-5-butan-2-yloxy-10-hydroxy-8,9-dimethyl-4-propyl-9,10-dihydro-8H-pyrano[2,3-h]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.19366 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.200936 187.8
[M+Na]+ 383.182878 196.2
[M-H]- 359.186384 193.4
[M+NH4]+ 378.227483 200.3
[M+K]+ 399.156818 195.0
[M+H-H2O]+ 343.190920 180.4
[M+HCOO]- 405.191861 201.4
[M+CH3COO]- 419.207511 220.6
[M+Na-2H]- 381.168326 189.0
[M]+ 360.19311142 194.5
[M]- 360.19420858 194.5
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.