CID 54738958

Chebi:149708

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC1=C(C=C(OC1=O)C2=CN=CC=C2)O)/C)/C)C

InChI

InChI=1S/C25H31NO3/c1-18(2)8-5-9-19(3)10-6-11-20(4)13-14-22-23(27)16-24(29-25(22)28)21-12-7-15-26-17-21/h7-8,10,12-13,15-17,27H,5-6,9,11,14H2,1-4H3/b19-10+,20-13+

InChIKey

ZNJZUQFWKYQGPY-OPBVARBZSA-N

Compound name

4-hydroxy-6-pyridin-3-yl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyran-2-one

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 22
Patents: 393.2304 Da
Monoisotopic Mass: 6.4
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]+	394.23768	201.0
[M+Na]+	416.21962	205.7
[M-H]-	392.22312	204.7
[M+NH4]+	411.26422	208.9
[M+K]+	432.19356	200.1
[M+H-H2O]+	376.22766	191.6
[M+HCOO]-	438.22860	216.3
[M+CH3COO]-	452.24425	222.4
[M+Na-2H]-	414.20507	197.8
[M]+	393.22985	203.8
[M]-	393.23095	203.8

Literature stripe

Patent stripe