CID 510324

Schembl7569808

Structural Information

Molecular Formula

SMILES

COCCOC1=C(C2=C(C=C(C=C2)NC(=O)OC34CC5CC(C3)CC(C5)C4)C(=O)O1)Cl

InChI

InChI=1S/C23H26ClNO6/c1-28-4-5-29-21-19(24)17-3-2-16(9-18(17)20(26)30-21)25-22(27)31-23-10-13-6-14(11-23)8-15(7-13)12-23/h2-3,9,13-15H,4-8,10-12H2,1H3,(H,25,27)

InChIKey

JIAVLGFMUYQUCD-UHFFFAOYSA-N

Compound name

1-adamantyl N-[4-chloro-3-(2-methoxyethoxy)-1-oxoisochromen-7-yl]carbamate

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 1
Patents: 447.14487 Da
Monoisotopic Mass: 4.5
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]+	448.15215	194.4
[M+Na]+	470.13409	196.5
[M-H]-	446.13759	193.6
[M+NH4]+	465.17869	210.1
[M+K]+	486.10803	194.5
[M+H-H2O]+	430.14213	185.1
[M+HCOO]-	492.14307	194.6
[M+CH3COO]-	506.15872	200.1
[M+Na-2H]-	468.11954	203.5
[M]+	447.14432	203.2
[M]-	447.14542	203.2

Literature stripe

Patent stripe