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]+ 361.20094 187.8
[M+Na]+ 383.18288 196.2
[M-H]- 359.18638 193.4
[M+NH4]+ 378.22748 200.3
[M+K]+ 399.15682 195.0
[M+H-H2O]+ 343.19092 180.4
[M+HCOO]- 405.19186 201.4
[M+CH3COO]- 419.20751 220.6
[M+Na-2H]- 381.16833 189.0
[M]+ 360.19311 194.5
[M]- 360.19421 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.