CID 499556

Nsc684888

Structural Information

Molecular Formula
C34H53N3O
SMILES
CC(CCC1=NC2=CC=CC=C2N1CCN(C)C)C3CCC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C
InChI
InChI=1S/C34H53N3O/c1-23(10-15-32-35-30-8-6-7-9-31(30)37(32)21-20-36(4)5)27-13-14-28-26-12-11-24-22-25(38)16-18-33(24,2)29(26)17-19-34(27,28)3/h6-9,23-29,38H,10-22H2,1-5H3
InChIKey
PRUGLKAKFBOFKS-UHFFFAOYSA-N
Compound name
17-[4-[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.4189 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.42618 234.6
[M+Na]+ 542.40812 235.7
[M-H]- 518.41162 238.8
[M+NH4]+ 537.45272 248.4
[M+K]+ 558.38206 227.9
[M+H-H2O]+ 502.41616 223.1
[M+HCOO]- 564.41710 238.1
[M+CH3COO]- 578.43275 237.9
[M+Na-2H]- 540.39357 226.0
[M]+ 519.41835 229.5
[M]- 519.41945 229.5
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.