CID 495793

Nsc668545

Structural Information

Molecular Formula
C34H48N2O4
SMILES
CC(CCC1=NC2=CC=CC=C2N1)C3CCC4C3(CCC5C4C(CC6C5(CCC(C6)OC(=O)C)C)OC(=O)C)C
InChI
InChI=1S/C34H48N2O4/c1-20(10-13-31-35-28-8-6-7-9-29(28)36-31)25-11-12-26-32-27(15-17-34(25,26)5)33(4)16-14-24(39-21(2)37)18-23(33)19-30(32)40-22(3)38/h6-9,20,23-27,30,32H,10-19H2,1-5H3,(H,35,36)
InChIKey
HHBACNGRDCJLBR-UHFFFAOYSA-N
Compound name
[7-acetyloxy-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

548.3614 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.36868 239.5
[M+Na]+ 571.35062 240.5
[M-H]- 547.35412 242.6
[M+NH4]+ 566.39522 251.3
[M+K]+ 587.32456 234.0
[M+H-H2O]+ 531.35866 229.5
[M+HCOO]- 593.35960 240.1
[M+CH3COO]- 607.37525 242.2
[M+Na-2H]- 569.33607 230.0
[M]+ 548.36085 235.6
[M]- 548.36195 235.6
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.