CID 3079831

Brn 6023064

Structural Information

Molecular Formula
C26H38BrN5O2
SMILES
CCCN1C[C@@H](CC2[C@H]1CC3=C(NC4=CC=CC2=C34)Br)C(=O)N(CCCN(C)C)C(=O)NCC
InChI
InChI=1S/C26H38BrN5O2/c1-5-11-31-16-17(25(33)32(26(34)28-6-2)13-8-12-30(3)4)14-19-18-9-7-10-21-23(18)20(15-22(19)31)24(27)29-21/h7,9-10,17,19,22,29H,5-6,8,11-16H2,1-4H3,(H,28,34)/t17-,19?,22-/m1/s1
InChIKey
GLKOUABGPOYJSM-MVPHGSNYSA-N
Compound name
(6aR,9R)-5-bromo-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-7-propyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.2209 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.22818 225.0
[M+Na]+ 554.21012 228.8
[M-H]- 530.21362 229.3
[M+NH4]+ 549.25472 236.3
[M+K]+ 570.18406 217.3
[M+H-H2O]+ 514.21816 220.6
[M+HCOO]- 576.21910 235.4
[M+CH3COO]- 590.23475 254.9
[M+Na-2H]- 552.19557 223.2
[M]+ 531.22035 244.2
[M]- 531.22145 244.2
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.