CID 442127

Decursinol

Structural Information

Molecular Formula
C14H14O4
SMILES
CC1([C@H](CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O)C
InChI
InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3/t12-/m0/s1
InChIKey
BGXFQDFSVDZUIW-LBPRGKRZSA-N
Compound name
(3S)-3-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

161
References

1171
Patents

246.0892 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.09648 150.5
[M+Na]+ 269.07842 161.1
[M-H]- 245.08192 156.8
[M+NH4]+ 264.12302 169.2
[M+K]+ 285.05236 160.1
[M+H-H2O]+ 229.08646 144.4
[M+HCOO]- 291.08740 167.7
[M+CH3COO]- 305.10305 163.9
[M+Na-2H]- 267.06387 159.9
[M]+ 246.08865 153.3
[M]- 246.08975 153.3
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

patents stripe