CID 162345372

Ns00133555

Structural Information

Molecular Formula

C₂₁H₂₆O₅

SMILES

CCCCCC1=CC(=C2C3C(CC=C(C3=O)C(=O)O)C(OC2=C1)(C)C)O

InChI

InChI=1S/C21H26O5/c1-4-5-6-7-12-10-15(22)18-16(11-12)26-21(2,3)14-9-8-13(20(24)25)19(23)17(14)18/h8,10-11,14,17,22H,4-7,9H2,1-3H3,(H,24,25)

InChIKey

OOEHMONBEDGNBP-UHFFFAOYSA-N

Compound name

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: 358.178 Da
Monoisotopic Mass: 5.2
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]+	359.185276	184.5
[M+Na]+	381.167218	191.8
[M-H]-	357.170724	187.5
[M+NH4]+	376.211823	199.2
[M+K]+	397.141158	188.6
[M+H-H2O]+	341.175260	178.1
[M+HCOO]-	403.176201	196.2
[M+CH3COO]-	417.191851	215.9
[M+Na-2H]-	379.152666	185.9
[M]+	358.17745142	186.7
[M]-	358.17854858	186.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.