CID 3009643

3h-phenanthro[1,2-d]imidazole-6-carboxylic acid, 4,5,5a,6,7,8,9,9a-octahydro-6,9a-dimethyl-, methyl ester, (6r,9as)-

Structural Information

Molecular Formula
C19H24N2O2
SMILES
C[C@]12CCC[C@@](C1CCC3=C2C=CC4=C3N=CN4)(C)C(=O)OC
InChI
InChI=1S/C19H24N2O2/c1-18-9-4-10-19(2,17(22)23-3)15(18)8-5-12-13(18)6-7-14-16(12)21-11-20-14/h6-7,11,15H,4-5,8-10H2,1-3H3,(H,20,21)/t15?,18-,19-/m1/s1
InChIKey
KKMKJEQYUSISQO-JCNKGUCWSA-N
Compound name
methyl (6R,9aS)-6,9a-dimethyl-4,5,5a,7,8,9-hexahydro-1H-naphtho[2,1-e]benzimidazole-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.18378 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.19106 176.5
[M+Na]+ 335.17300 184.8
[M-H]- 311.17650 178.4
[M+NH4]+ 330.21760 196.6
[M+K]+ 351.14694 179.0
[M+H-H2O]+ 295.18104 167.9
[M+HCOO]- 357.18198 188.7
[M+CH3COO]- 371.19763 186.1
[M+Na-2H]- 333.15845 180.5
[M]+ 312.18323 174.9
[M]- 312.18433 174.9
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.