CID 495794

Nsc668546

Structural Information

Molecular Formula
C32H46N2O2
SMILES
CC(CCC1=NC2=CC=CC=C2N1)C3CCC4C3(CCC5C4CCC6C5(CCC(C6)OC(=O)C)C)C
InChI
InChI=1S/C32H46N2O2/c1-20(9-14-30-33-28-7-5-6-8-29(28)34-30)25-12-13-26-24-11-10-22-19-23(36-21(2)35)15-17-31(22,3)27(24)16-18-32(25,26)4/h5-8,20,22-27H,9-19H2,1-4H3,(H,33,34)
InChIKey
IMTTVOVFFDCCDH-UHFFFAOYSA-N
Compound name
[17-[4-(1H-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-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.35593 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.36321 227.9
[M+Na]+ 513.34515 229.7
[M-H]- 489.34865 231.1
[M+NH4]+ 508.38975 242.2
[M+K]+ 529.31909 221.5
[M+H-H2O]+ 473.35319 216.9
[M+HCOO]- 535.35413 230.0
[M+CH3COO]- 549.36978 231.4
[M+Na-2H]- 511.33060 219.7
[M]+ 490.35538 221.4
[M]- 490.35648 221.4
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.