CID 3009649

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

Structural Information

Molecular Formula
C21H27N3O4
SMILES
C[C@]12CCC[C@@](C1CCC3=C2C=CC4=C3N=C(N4)NC(=O)OC)(C)C(=O)OC
InChI
InChI=1S/C21H27N3O4/c1-20-10-5-11-21(2,17(25)27-3)15(20)9-6-12-13(20)7-8-14-16(12)23-18(22-14)24-19(26)28-4/h7-8,15H,5-6,9-11H2,1-4H3,(H2,22,23,24,26)/t15?,20-,21-/m1/s1
InChIKey
HQLBUVJJBUAKMK-UVDRSEBZSA-N
Compound name
methyl (6R,9aS)-2-(methoxycarbonylamino)-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

385.20016 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.20744 191.3
[M+Na]+ 408.18938 198.3
[M-H]- 384.19288 193.1
[M+NH4]+ 403.23398 208.1
[M+K]+ 424.16332 193.9
[M+H-H2O]+ 368.19742 183.2
[M+HCOO]- 430.19836 203.2
[M+CH3COO]- 444.21401 219.9
[M+Na-2H]- 406.17483 194.4
[M]+ 385.19961 191.8
[M]- 385.20071 191.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.