CID 11267348

Atroviridin

Structural Information

Molecular Formula

C₁₈H₁₄O₆

SMILES

CC1(C=CC2=C(C3=C(C(=C2O1)O)OC4=C(C3=O)C=C(C=C4)O)O)C

InChI

InChI=1S/C18H14O6/c1-18(2)6-5-9-13(20)12-14(21)10-7-8(19)3-4-11(10)23-17(12)15(22)16(9)24-18/h3-7,19-20,22H,1-2H3

InChIKey

LPOCFPIHJNBUIN-UHFFFAOYSA-N

Compound name

5,8,12-trihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 326.07904 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	327.08632	171.4
[M+Na]+	349.06826	184.7
[M-H]-	325.07176	177.3
[M+NH4]+	344.11286	186.8
[M+K]+	365.04220	182.5
[M+H-H2O]+	309.07630	164.1
[M+HCOO]-	371.07724	186.5
[M+CH3COO]-	385.09289	183.7
[M+Na-2H]-	347.05371	180.5
[M]+	326.07849	177.8
[M]-	326.07959	177.8

Literature stripe

literature stripe

Patent stripe

patents stripe