CID 3009644

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

Structural Information

Molecular Formula
C20H26N2O2
SMILES
CC1=NC2=C(N1)C=CC3=C2CCC4[C@@]3(CCC[C@@]4(C)C(=O)OC)C
InChI
InChI=1S/C20H26N2O2/c1-12-21-15-8-7-14-13(17(15)22-12)6-9-16-19(14,2)10-5-11-20(16,3)18(23)24-4/h7-8,16H,5-6,9-11H2,1-4H3,(H,21,22)/t16?,19-,20-/m1/s1
InChIKey
HJFAODSKGOXFRZ-ODFWGIBRSA-N
Compound name
methyl (6R,9aS)-2,6,9a-trimethyl-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

326.19943 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.20671 180.6
[M+Na]+ 349.18865 189.4
[M-H]- 325.19215 182.7
[M+NH4]+ 344.23325 200.5
[M+K]+ 365.16259 183.4
[M+H-H2O]+ 309.19669 172.3
[M+HCOO]- 371.19763 192.4
[M+CH3COO]- 385.21328 190.2
[M+Na-2H]- 347.17410 183.5
[M]+ 326.19888 179.8
[M]- 326.19998 179.8
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.