CID 44559765

Pergillin

Structural Information

Molecular Formula
C15H16O4
SMILES
CC(=C1C(=O)C2=C(O1)C3=C(CC(OC3)(C)O)C=C2)C
InChI
InChI=1S/C15H16O4/c1-8(2)13-12(16)10-5-4-9-6-15(3,17)18-7-11(9)14(10)19-13/h4-5,17H,6-7H2,1-3H3
InChIKey
MKXDAWJZYZIEIP-UHFFFAOYSA-N
Compound name
7-hydroxy-7-methyl-2-propan-2-ylidene-6,9-dihydrofuro[3,2-h]isochromen-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

24
Patents

260.10486 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.112136 156.5
[M+Na]+ 283.094078 165.6
[M-H]- 259.097584 162.2
[M+NH4]+ 278.138683 176.3
[M+K]+ 299.068018 164.1
[M+H-H2O]+ 243.102120 152.3
[M+HCOO]- 305.103061 171.8
[M+CH3COO]- 319.118711 194.6
[M+Na-2H]- 281.079526 160.8
[M]+ 260.10431142 157.5
[M]- 260.10540858 157.5
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