CID 3038707

Brn 0444169

Structural Information

Molecular Formula
C18H27N3O3
SMILES
CC(C)NC(=O)N[C@@H]1CC[C@H]2C3=C1C(=C(C=C3CCN2C)OC)O
InChI
InChI=1S/C18H27N3O3/c1-10(2)19-18(23)20-12-5-6-13-15-11(7-8-21(13)3)9-14(24-4)17(22)16(12)15/h9-10,12-13,22H,5-8H2,1-4H3,(H2,19,20,23)/t12-,13+/m1/s1
InChIKey
NPMSQVGENPHPTE-OLZOCXBDSA-N
Compound name
1-[(7R,9aS)-6-hydroxy-5-methoxy-1-methyl-2,3,7,8,9,9a-hexahydrobenzo[de]quinolin-7-yl]-3-propan-2-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.20523 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.21251 180.6
[M+Na]+ 356.19445 184.5
[M-H]- 332.19795 181.5
[M+NH4]+ 351.23905 194.4
[M+K]+ 372.16839 181.6
[M+H-H2O]+ 316.20249 172.9
[M+HCOO]- 378.20343 193.7
[M+CH3COO]- 392.21908 218.7
[M+Na-2H]- 354.17990 181.7
[M]+ 333.20468 178.8
[M]- 333.20578 178.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.