CID 3009646

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

Structural Information

Molecular Formula
C19H23BrN2O2
SMILES
C[C@]12CCC[C@@](C1CCC3=C4C(=C(C=C23)Br)N=CN4)(C)C(=O)OC
InChI
InChI=1S/C19H23BrN2O2/c1-18-7-4-8-19(2,17(23)24-3)14(18)6-5-11-12(18)9-13(20)16-15(11)21-10-22-16/h9-10,14H,4-8H2,1-3H3,(H,21,22)/t14?,18-,19-/m1/s1
InChIKey
AAIGHMSIGHJPJN-JDBFWQQPSA-N
Compound name
methyl (6R,9aS)-11-bromo-6,9a-dimethyl-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

390.0943 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.10158 186.9
[M+Na]+ 413.08352 198.4
[M-H]- 389.08702 191.6
[M+NH4]+ 408.12812 207.6
[M+K]+ 429.05746 185.8
[M+H-H2O]+ 373.09156 185.9
[M+HCOO]- 435.09250 197.3
[M+CH3COO]- 449.10815 198.0
[M+Na-2H]- 411.06897 191.1
[M]+ 390.09375 204.6
[M]- 390.09485 204.6
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

No patent data available for this compound.