CID 496405

Nsc688714

Structural Information

Molecular Formula
C39H35NO5
SMILES
CC12CCC3C(C1CCC2OC(=O)C4=CC=CC5=C4NC6=CC=CC=C6C5=O)CCC7=C3C=CC(=C7)OC(=O)C8=CC=CC=C8
InChI
InChI=1S/C39H35NO5/c1-39-21-20-27-26-17-15-25(44-37(42)23-8-3-2-4-9-23)22-24(26)14-16-28(27)32(39)18-19-34(39)45-38(43)31-12-7-11-30-35(31)40-33-13-6-5-10-29(33)36(30)41/h2-13,15,17,22,27-28,32,34H,14,16,18-21H2,1H3,(H,40,41)
InChIKey
AABFBZYCIQMNMX-UHFFFAOYSA-N
Compound name
(3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 9-oxo-10H-acridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

597.2515 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.25878 242.3
[M+Na]+ 620.24072 245.2
[M-H]- 596.24422 251.0
[M+NH4]+ 615.28532 248.8
[M+K]+ 636.21466 237.7
[M+H-H2O]+ 580.24876 226.9
[M+HCOO]- 642.24970 247.0
[M+CH3COO]- 656.26535 245.3
[M+Na-2H]- 618.22617 239.6
[M]+ 597.25095 239.0
[M]- 597.25205 239.0
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.