CID 154699502

Ns00117265

Structural Information

Molecular Formula

C₂₁H₁₇NO₄

SMILES

CC(=O)N(C1C=CC2=C3C1C=CC=C3C(=O)C4=CC=CC=C24)OC(=O)C

InChI

InChI=1S/C21H17NO4/c1-12(23)22(26-13(2)24)19-11-10-15-14-6-3-4-7-16(14)21(25)18-9-5-8-17(19)20(15)18/h3-11,17,19H,1-2H3

InChIKey

BBONYHUTYYCQRI-UHFFFAOYSA-N

Compound name

[acetyl-(7-oxo-3,3a-dihydrobenzo[a]phenalen-3-yl)amino] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 347.11575 Da
Monoisotopic Mass: 2.4
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]+	348.123026	178.1
[M+Na]+	370.104968	184.5
[M-H]-	346.108474	184.4
[M+NH4]+	365.149573	194.4
[M+K]+	386.078908	181.7
[M+H-H2O]+	330.113010	169.5
[M+HCOO]-	392.113951	195.4
[M+CH3COO]-	406.129601	221.2
[M+Na-2H]-	368.090416	182.5
[M]+	347.11520142	181.2
[M]-	347.11629858	181.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.