CID 3009647

Methyl (6r,9as)-11-bromo-2,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3h-naphtho[2,1-e]benzimidazole-6-carboxylate

Structural Information

Molecular Formula
C20H25BrN2O2
SMILES
CC1=NC2=C(C=C3C(=C2N1)CCC4[C@@]3(CCC[C@@]4(C)C(=O)OC)C)Br
InChI
InChI=1S/C20H25BrN2O2/c1-11-22-16-12-6-7-15-19(2,13(12)10-14(21)17(16)23-11)8-5-9-20(15,3)18(24)25-4/h10,15H,5-9H2,1-4H3,(H,22,23)/t15?,19-,20-/m1/s1
InChIKey
WFDFGWPLBPDQQN-YUZWYKEKSA-N
Compound name
methyl (6R,9aS)-11-bromo-2,6,9a-trimethyl-4,5,5a,7,8,9-hexahydro-3H-naphtho[2,1-e]benzimidazole-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.10995 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.11723 190.8
[M+Na]+ 427.09917 202.6
[M-H]- 403.10267 195.7
[M+NH4]+ 422.14377 211.3
[M+K]+ 443.07311 189.9
[M+H-H2O]+ 387.10721 189.9
[M+HCOO]- 449.10815 200.8
[M+CH3COO]- 463.12380 201.8
[M+Na-2H]- 425.08462 194.0
[M]+ 404.10940 209.2
[M]- 404.11050 209.2
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

No patent data available for this compound.