CID 11325222

Crotaramin

Structural Information

Molecular Formula

C₂₁H₂₂O₄

SMILES

CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)CCC3=CC=C(C=C3)OC)C

InChI

InChI=1S/C21H22O4/c1-21(2)13-12-17-19(25-21)11-9-16(20(17)23)18(22)10-6-14-4-7-15(24-3)8-5-14/h4-5,7-9,11-13,23H,6,10H2,1-3H3

InChIKey

XRPKPDHAYAOPTH-UHFFFAOYSA-N

Compound name

1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-(4-methoxyphenyl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 7
Patents: 338.1518 Da
Monoisotopic Mass: 4.6
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]+	339.159076	180.7
[M+Na]+	361.141018	188.6
[M-H]-	337.144524	187.9
[M+NH4]+	356.185623	195.4
[M+K]+	377.114958	185.8
[M+H-H2O]+	321.149060	172.7
[M+HCOO]-	383.150001	198.5
[M+CH3COO]-	397.165651	211.2
[M+Na-2H]-	359.126466	184.6
[M]+	338.15125142	184.6
[M]-	338.15234858	184.6

Literature stripe

literature stripe

Patent stripe

patents stripe