CID 71266

Bromerguride

Structural Information

Molecular Formula
C20H25BrN4O
SMILES
CCN(CC)C(=O)N[C@@H]1CN([C@@H]2CC3=C(NC4=CC=CC(=C34)C2=C1)Br)C
InChI
InChI=1S/C20H25BrN4O/c1-4-25(5-2)20(26)22-12-9-14-13-7-6-8-16-18(13)15(19(21)23-16)10-17(14)24(3)11-12/h6-9,12,17,23H,4-5,10-11H2,1-3H3,(H,22,26)/t12-,17+/m0/s1
InChIKey
SBHNNNRQZGYOAU-YVEFUNNKSA-N
Compound name
3-[(6aR,9S)-5-bromo-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinolin-9-yl]-1,1-diethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

853
Patents

416.12115 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.12843 194.9
[M+Na]+ 439.11037 203.7
[M-H]- 415.11387 199.8
[M+NH4]+ 434.15497 211.1
[M+K]+ 455.08431 191.0
[M+H-H2O]+ 399.11841 192.1
[M+HCOO]- 461.11935 208.3
[M+CH3COO]- 475.13500 204.9
[M+Na-2H]- 437.09582 197.7
[M]+ 416.12060 213.6
[M]- 416.12170 213.6
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