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]+ 327.206706 180.6
[M+Na]+ 349.188648 189.4
[M-H]- 325.192154 182.7
[M+NH4]+ 344.233253 200.5
[M+K]+ 365.162588 183.4
[M+H-H2O]+ 309.196690 172.3
[M+HCOO]- 371.197631 192.4
[M+CH3COO]- 385.213281 190.2
[M+Na-2H]- 347.174096 183.5
[M]+ 326.19888142 179.8
[M]- 326.19997858 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.