CID 92470518

Glyceollin iv

Structural Information

Molecular Formula

C₂₁H₂₂O₅

SMILES

CC(=CCC1=CC2=C(C=C1OC)OC[C@@]3([C@H]2OC4=C3C=CC(=C4)O)O)C

InChI

InChI=1S/C21H22O5/c1-12(2)4-5-13-8-15-18(10-17(13)24-3)25-11-21(23)16-7-6-14(22)9-19(16)26-20(15)21/h4,6-10,20,22-23H,5,11H2,1-3H3/t20-,21+/m0/s1

InChIKey

WOKIXZBYDPTMJD-LEWJYISDSA-N

Compound name

(6aS,11aS)-3-methoxy-2-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-6a,9-diol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 28
Patents: 354.14673 Da
Monoisotopic Mass: 3.5
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]+	355.154006	183.3
[M+Na]+	377.135948	191.9
[M-H]-	353.139454	188.5
[M+NH4]+	372.180553	199.6
[M+K]+	393.109888	189.1
[M+H-H2O]+	337.143990	177.5
[M+HCOO]-	399.144931	195.9
[M+CH3COO]-	413.160581	193.7
[M+Na-2H]-	375.121396	186.9
[M]+	354.14618142	187.3
[M]-	354.14727858	187.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.