CID 11748655

Prosolanapyrone iii

Structural Information

Molecular Formula

C₁₈H₂₂O₄

SMILES

C/C=C/C=C/CCCC/C=C/C1=CC(=C(C(=O)O1)C=O)OC

InChI

InChI=1S/C18H22O4/c1-3-4-5-6-7-8-9-10-11-12-15-13-17(21-2)16(14-19)18(20)22-15/h3-6,11-14H,7-10H2,1-2H3/b4-3+,6-5+,12-11+

InChIKey

KINNIEOBQSTCFI-JHHIBIJLSA-N

Compound name

4-methoxy-2-oxo-6-[(1E,7E,9E)-undeca-1,7,9-trienyl]pyran-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 302.1518 Da
Monoisotopic Mass: 4.1
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]+	303.15908	170.1
[M+Na]+	325.14102	178.1
[M-H]-	301.14452	174.0
[M+NH4]+	320.18562	184.6
[M+K]+	341.11496	174.1
[M+H-H2O]+	285.14906	163.2
[M+HCOO]-	347.15000	192.7
[M+CH3COO]-	361.16565	204.2
[M+Na-2H]-	323.12647	172.6
[M]+	302.15125	177.2
[M]-	302.15235	177.2

Literature stripe

literature stripe

Patent stripe

patents stripe