CID 12314038

Peltogynan-4-alpha-ol

Structural Information

Molecular Formula

C₁₆H₁₄O₆

SMILES

C1C2=CC(=C(C=C2[C@@H]3[C@@H](O1)[C@@H](C4=C(O3)C=C(C=C4)O)O)O)O

InChI

InChI=1S/C16H14O6/c17-8-1-2-9-13(4-8)22-15-10-5-12(19)11(18)3-7(10)6-21-16(15)14(9)20/h1-5,14-20H,6H2/t14-,15-,16+/m1/s1

InChIKey

OPWUVOPHCMWWGJ-OAGGEKHMSA-N

Compound name

(6aS,7R,12aR)-5,6a,7,12a-tetrahydroisochromeno[4,3-b]chromene-2,3,7,10-tetrol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 302.07904 Da
Monoisotopic Mass: 0.8
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]+	303.086316	163.1
[M+Na]+	325.068258	171.8
[M-H]-	301.071764	166.1
[M+NH4]+	320.112863	176.3
[M+K]+	341.042198	169.7
[M+H-H2O]+	285.076300	156.5
[M+HCOO]-	347.077241	173.2
[M+CH3COO]-	361.092891	173.5
[M+Na-2H]-	323.053706	170.0
[M]+	302.07849142	162.9
[M]-	302.07958858	162.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.