CID 496408

Nsc688717

Structural Information

Molecular Formula
C36H35F2NO6
SMILES
CC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1C(=O)COC(=O)C5=CC=CC6=C5NC7=CC=CC=C7C6=O)C)O)F)C)F
InChI
InChI=1S/C36H35F2NO6/c1-18-13-23-24-15-26(37)25-14-19(40)11-12-35(25,3)36(24,38)29(42)16-34(23,2)30(18)28(41)17-45-33(44)22-9-6-8-21-31(22)39-27-10-5-4-7-20(27)32(21)43/h4-12,14,18,23-24,26,29-30,42H,13,15-17H2,1-3H3,(H,39,43)
InChIKey
OSPCFWKYHKUUSO-UHFFFAOYSA-N
Compound name
[2-(6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 9-oxo-10H-acridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

615.2432 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.25048 248.0
[M+Na]+ 638.23242 255.6
[M-H]- 614.23592 251.2
[M+NH4]+ 633.27702 258.8
[M+K]+ 654.20636 248.0
[M+H-H2O]+ 598.24046 233.6
[M+HCOO]- 660.24140 248.0
[M+CH3COO]- 674.25705 251.1
[M+Na-2H]- 636.21787 243.9
[M]+ 615.24265 245.6
[M]- 615.24375 245.6
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.