CID 162514

Dibutyrylapomorphine

Structural Information

Molecular Formula

SMILES

CCCC(=O)OC1=C(C2=C(C[C@@H]3C4=C(CCN3C)C=CC=C42)C=C1)OC(=O)CCC

InChI

InChI=1S/C25H29NO4/c1-4-7-21(27)29-20-12-11-17-15-19-23-16(13-14-26(19)3)9-6-10-18(23)24(17)25(20)30-22(28)8-5-2/h6,9-12,19H,4-5,7-8,13-15H2,1-3H3/t19-/m1/s1

InChIKey

FHXAWNCBUXBJHB-LJQANCHMSA-N

Compound name

[(6aR)-11-butanoyloxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-10-yl] butanoate

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 0
Patents: 407.20966 Da
Monoisotopic Mass: 4.2
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]+	408.21694	201.2
[M+Na]+	430.19888	206.0
[M-H]-	406.20238	203.7
[M+NH4]+	425.24348	213.5
[M+K]+	446.17282	201.5
[M+H-H2O]+	390.20692	191.3
[M+HCOO]-	452.20786	212.4
[M+CH3COO]-	466.22351	230.0
[M+Na-2H]-	428.18433	201.7
[M]+	407.20911	205.1
[M]-	407.21021	205.1

Literature stripe

Patent stripe