CID 162345128

Ns00133558

Structural Information

Molecular Formula

C₂₁H₂₅ClO₅

SMILES

CCCCCC1=CC(=C2C3C(CC=C(C3=O)C(=O)O)C(OC2=C1Cl)(C)C)O

InChI

InChI=1S/C21H25ClO5/c1-4-5-6-7-11-10-14(23)16-15-13(9-8-12(18(15)24)20(25)26)21(2,3)27-19(16)17(11)22/h8,10,13,15,23H,4-7,9H2,1-3H3,(H,25,26)

InChIKey

FMKDVILGAVYNNF-UHFFFAOYSA-N

Compound name

4-chloro-1-hydroxy-6,6-dimethyl-10-oxo-3-pentyl-7,10a-dihydro-6aH-benzo[c]chromene-9-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 392.13904 Da
Monoisotopic Mass: 5.8
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]+	393.146316	189.3
[M+Na]+	415.128258	198.3
[M-H]-	391.131764	192.7
[M+NH4]+	410.172863	203.9
[M+K]+	431.102198	193.7
[M+H-H2O]+	375.136300	184.3
[M+HCOO]-	437.137241	196.7
[M+CH3COO]-	451.152891	220.8
[M+Na-2H]-	413.113706	189.9
[M]+	392.13849142	194.3
[M]-	392.13958858	194.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.