CID 162514

Dibutyrylapomorphine

Structural Information

Molecular Formula
C25H29NO4
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

compound 2d structure
1
Annotation Hits

1
References

1
Patents

407.20966 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.21694 199.5
[M+Na]+ 430.19888 212.3
[M+NH4]+ 425.24348 206.8
[M+K]+ 446.17282 204.2
[M-H]- 406.20238 201.5
[M+Na-2H]- 428.18433 201.0
[M]+ 407.20911 201.8
[M]- 407.21021 201.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe