CID 171119176

Abronione

Structural Information

Molecular Formula
C18H16O6
SMILES
CC1=C(C=C2C(=C1O)C(=O)[C@@]3(C(O2)COC4=CC=CC=C43)O)OC
InChI
InChI=1S/C18H16O6/c1-9-12(22-2)7-13-15(16(9)19)17(20)18(21)10-5-3-4-6-11(10)23-8-14(18)24-13/h3-7,14,19,21H,8H2,1-2H3/t14?,18-/m1/s1
InChIKey
LHODSVNVYKDYSJ-XPKAQORNSA-N
Compound name
(12aR)-11,12a-dihydroxy-9-methoxy-10-methyl-6,6a-dihydrochromeno[3,4-b]chromen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0947 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10198 171.5
[M+Na]+ 351.08392 181.5
[M-H]- 327.08742 177.2
[M+NH4]+ 346.12852 187.0
[M+K]+ 367.05786 180.2
[M+H-H2O]+ 311.09196 164.1
[M+HCOO]- 373.09290 184.0
[M+CH3COO]- 387.10855 182.7
[M+Na-2H]- 349.06937 179.1
[M]+ 328.09415 174.9
[M]- 328.09525 174.9
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.