CID 128834

Chalepensin

Structural Information

Molecular Formula

C₁₆H₁₄O₃

SMILES

CC(C)(C=C)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O

InChI

InChI=1S/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3

InChIKey

FYCCCUNGXGKNJV-UHFFFAOYSA-N

Compound name

6-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 14
References: 35
Patents: 254.0943 Da
Monoisotopic Mass: 4.3
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]+	255.101576	154.7
[M+Na]+	277.083518	166.8
[M-H]-	253.087024	162.8
[M+NH4]+	272.128123	173.8
[M+K]+	293.057458	164.6
[M+H-H2O]+	237.091560	149.8
[M+HCOO]-	299.092501	176.3
[M+CH3COO]-	313.108151	195.9
[M+Na-2H]-	275.068966	164.0
[M]+	254.09375142	161.7
[M]-	254.09484858	161.7

Literature stripe

literature stripe

Patent stripe

patents stripe