CID 71438014

Normammein

Structural Information

Molecular Formula

C₂₁H₂₆O₅

SMILES

CCCC1=CC(=O)OC2=C1C(=C(C(=C2C(=O)CCC)O)CC=C(C)C)O

InChI

InChI=1S/C21H26O5/c1-5-7-13-11-16(23)26-21-17(13)19(24)14(10-9-12(3)4)20(25)18(21)15(22)8-6-2/h9,11,24-25H,5-8,10H2,1-4H3

InChIKey

KXLBWJRELYDBOS-UHFFFAOYSA-N

Compound name

8-butanoyl-5,7-dihydroxy-6-(3-methylbut-2-enyl)-4-propylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 358.178 Da
Monoisotopic Mass: 5.1
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]+	359.18528	185.5
[M+Na]+	381.16722	193.6
[M-H]-	357.17072	188.4
[M+NH4]+	376.21182	197.6
[M+K]+	397.14116	190.1
[M+H-H2O]+	341.17526	178.8
[M+HCOO]-	403.17620	201.3
[M+CH3COO]-	417.19185	216.9
[M+Na-2H]-	379.15267	184.1
[M]+	358.17745	191.5
[M]-	358.17855	191.5

Literature stripe

literature stripe

Patent stripe

patents stripe