CID 44257129

Peltogynan

Structural Information

Molecular Formula

C₁₆H₁₄O₅

SMILES

C1[C@H]2[C@@H](C3=CC(=C(C=C3CO2)O)O)OC4=C1C=CC(=C4)O

InChI

InChI=1S/C16H14O5/c17-10-2-1-8-4-15-16(21-14(8)5-10)11-6-13(19)12(18)3-9(11)7-20-15/h1-3,5-6,15-19H,4,7H2/t15-,16+/m0/s1

InChIKey

RKLUSMDAKQQQRH-JKSUJKDBSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 286.08414 Da
Monoisotopic Mass: 1.9
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]+	287.091416	159.4
[M+Na]+	309.073358	167.8
[M-H]-	285.076864	163.4
[M+NH4]+	304.117963	173.8
[M+K]+	325.047298	165.6
[M+H-H2O]+	269.081400	152.6
[M+HCOO]-	331.082341	171.0
[M+CH3COO]-	345.097991	170.3
[M+Na-2H]-	307.058806	167.1
[M]+	286.08359142	158.9
[M]-	286.08468858	158.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe