CID 162345170

Ns00133562

Structural Information

Molecular Formula

C₂₁H₂₆Cl₂O₄

SMILES

CCCCCC1=C(C(=C2C3C=C(CCC3C(OC2=C1Cl)(C)C)C(=O)O)O)Cl

InChI

InChI=1S/C21H26Cl2O4/c1-4-5-6-7-12-16(22)18(24)15-13-10-11(20(25)26)8-9-14(13)21(2,3)27-19(15)17(12)23/h10,13-14,24H,4-9H2,1-3H3,(H,25,26)

InChIKey

GYYVTDDWRNTZNN-UHFFFAOYSA-N

Compound name

2,4-dichloro-1-hydroxy-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 412.12082 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]+	413.128096	192.4
[M+Na]+	435.110038	201.7
[M-H]-	411.113544	195.2
[M+NH4]+	430.154643	207.0
[M+K]+	451.083978	195.9
[M+H-H2O]+	395.118080	188.4
[M+HCOO]-	457.119021	194.8
[M+CH3COO]-	471.134671	223.0
[M+Na-2H]-	433.095486	192.2
[M]+	412.12027142	198.0
[M]-	412.12136858	198.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.