CID 381874

Nsc669042

Structural Information

Molecular Formula
C20H24O5
SMILES
CCCC1=CC(=O)OC2=C3[C@H]([C@@H]([C@H](OC3=CC(=C12)OCC=C)C)C)O
InChI
InChI=1S/C20H24O5/c1-5-7-13-9-16(21)25-20-17(13)14(23-8-6-2)10-15-18(20)19(22)11(3)12(4)24-15/h6,9-12,19,22H,2,5,7-8H2,1,3-4H3/t11-,12-,19+/m1/s1
InChIKey
ZKVGWKXURGSAKT-CLUVUEOHSA-N
Compound name
(8R,9S,10S)-10-hydroxy-8,9-dimethyl-5-prop-2-enoxy-4-propyl-9,10-dihydro-8H-pyrano[2,3-h]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.16238 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.16966 181.5
[M+Na]+ 367.15160 191.0
[M-H]- 343.15510 187.3
[M+NH4]+ 362.19620 194.6
[M+K]+ 383.12554 188.8
[M+H-H2O]+ 327.15964 174.1
[M+HCOO]- 389.16058 196.7
[M+CH3COO]- 403.17623 216.1
[M+Na-2H]- 365.13705 184.4
[M]+ 344.16183 187.8
[M]- 344.16293 187.8
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.