CID 54685525

[3-[cyclopropyl(4-hydroxy-5,6,7,8,9,10-hexahydro-2-oxo-2h-cycloocta[b]pyran-3-yl)methyl]phenyl]ethyl ester of carbamic acid

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC1=CC=CC(=C1)C(C2CC2)C3=C(C4=C(CCCCCC4)OC3=O)O

InChI

InChI=1S/C24H29NO5/c1-2-29-24(28)25-17-9-7-8-16(14-17)20(15-12-13-15)21-22(26)18-10-5-3-4-6-11-19(18)30-23(21)27/h7-9,14-15,20,26H,2-6,10-13H2,1H3,(H,25,28)

InChIKey

ZXPBHQSVIXWUQN-UHFFFAOYSA-N

Compound name

ethyl N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]carbamate

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 1
Patents: 411.20456 Da
Monoisotopic Mass: 4.8
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]+	412.21184	166.1
[M+Na]+	434.19378	170.1
[M-H]-	410.19728	170.5
[M+NH4]+	429.23838	168.4
[M+K]+	450.16772	169.6
[M+H-H2O]+	394.20182	161.6
[M+HCOO]-	456.20276	173.3
[M+CH3COO]-	470.21841	241.2
[M+Na-2H]-	432.17923	165.0
[M]+	411.20401	167.2
[M]-	411.20511	167.2

Literature stripe

Patent stripe