CID 6475854

Daurichromenic acid

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C[C@](O2)(C)CC/C=C(\C)/CCC=C(C)C)C(=C1C(=O)O)O

InChI

InChI=1S/C23H30O4/c1-15(2)8-6-9-16(3)10-7-12-23(5)13-11-18-19(27-23)14-17(4)20(21(18)24)22(25)26/h8,10-11,13-14,24H,6-7,9,12H2,1-5H3,(H,25,26)/b16-10+/t23-/m0/s1

InChIKey

UYLFTJMQPWWDCW-MVLVPLOLSA-N

Compound name

(2S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-2,7-dimethylchromene-6-carboxylic acid

Related CIDs

2D Structure

1
Annotation Hits: 13
References: 89
Patents: 370.21442 Da
Monoisotopic Mass: 6.7
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]+	371.22170	191.9
[M+Na]+	393.20364	197.5
[M-H]-	369.20714	193.7
[M+NH4]+	388.24824	205.0
[M+K]+	409.17758	193.7
[M+H-H2O]+	353.21168	186.0
[M+HCOO]-	415.21262	204.5
[M+CH3COO]-	429.22827	218.0
[M+Na-2H]-	391.18909	190.0
[M]+	370.21387	194.7
[M]-	370.21497	194.7

Literature stripe

Patent stripe