CID 177156

Archangelin

Structural Information

Molecular Formula

C₂₁H₂₂O₄

SMILES

CC1=C(CCC(C1)(C)C)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4

InChI

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

InChIKey

NETRCGJRLNZPCW-UHFFFAOYSA-N

Compound name

4-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]furo[3,2-g]chromen-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 338.1518 Da
Monoisotopic Mass: 4.4
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]+	339.15908	178.4
[M+Na]+	361.14102	189.5
[M-H]-	337.14452	189.3
[M+NH4]+	356.18562	195.7
[M+K]+	377.11496	187.1
[M+H-H2O]+	321.14906	171.1
[M+HCOO]-	383.15000	198.1
[M+CH3COO]-	397.16565	191.3
[M+Na-2H]-	359.12647	183.6
[M]+	338.15125	185.1
[M]-	338.15235	185.1

Literature stripe

literature stripe

Patent stripe

patents stripe