CID 44258671

Oxyisocyclointegrin

Structural Information

Molecular Formula

C₂₁H₂₀O₇

SMILES

CC(C)(C1CC2=C(C3=C(O1)C=C(C=C3)O)OC4=CC(=CC(=C4C2=O)O)OC)O

InChI

InChI=1S/C21H20O7/c1-21(2,25)17-9-13-19(24)18-14(23)7-11(26-3)8-16(18)28-20(13)12-5-4-10(22)6-15(12)27-17/h4-8,17,22-23,25H,9H2,1-3H3

InChIKey

CLBXZXANZHXYLN-UHFFFAOYSA-N

Compound name

3,9-dihydroxy-6-(2-hydroxypropan-2-yl)-11-methoxy-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 0
Patents: 384.1209 Da
Monoisotopic Mass: 3.0
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]+	385.128176	186.4
[M+Na]+	407.110118	195.1
[M-H]-	383.113624	192.8
[M+NH4]+	402.154723	196.9
[M+K]+	423.084058	199.0
[M+H-H2O]+	367.118160	181.8
[M+HCOO]-	429.119101	198.0
[M+CH3COO]-	443.134751	218.1
[M+Na-2H]-	405.095566	193.1
[M]+	384.12035142	189.8
[M]-	384.12144858	189.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.