CID 17536

Oxypeucedanin hydrate

Structural Information

Molecular Formula
C16H16O6
SMILES
CC(C)([C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O
InChI
InChI=1S/C16H16O6/c1-16(2,19)13(17)8-21-15-9-3-4-14(18)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,17,19H,8H2,1-2H3/t13-/m1/s1
InChIKey
PEWFWDOPJISUOK-CYBMUJFWSA-N
Compound name
4-[(2R)-2,3-dihydroxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

20
References

131
Patents

304.0947 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.10198 165.3
[M+Na]+ 327.08392 175.0
[M-H]- 303.08742 170.6
[M+NH4]+ 322.12852 180.5
[M+K]+ 343.05786 174.5
[M+H-H2O]+ 287.09196 160.3
[M+HCOO]- 349.09290 183.1
[M+CH3COO]- 363.10855 199.6
[M+Na-2H]- 325.06937 173.1
[M]+ 304.09415 173.1
[M]- 304.09525 173.1
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