CID 375417

Nsc655104

Structural Information

Molecular Formula
C35H32FN5O2
SMILES
CC1=NC2=CC3=CC=CC=C3C=C2N1C4=NC(=NC(=N4)F)OC5=CC6=C(C=C5)C7CCC8(C(C7CC6)CCC8(C#C)O)C
InChI
InChI=1S/C35H32FN5O2/c1-4-35(42)16-14-28-27-11-9-23-17-24(10-12-25(23)26(27)13-15-34(28,35)3)43-33-39-31(36)38-32(40-33)41-20(2)37-29-18-21-7-5-6-8-22(21)19-30(29)41/h1,5-8,10,12,17-19,26-28,42H,9,11,13-16H2,2-3H3
InChIKey
WIRGWEFZSGNXMT-UHFFFAOYSA-N
Compound name
17-ethynyl-3-[[4-fluoro-6-(2-methylbenzo[f]benzimidazol-3-yl)-1,3,5-triazin-2-yl]oxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.254 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.26128 236.6
[M+Na]+ 596.24322 249.2
[M-H]- 572.24672 237.2
[M+NH4]+ 591.28782 242.4
[M+K]+ 612.21716 230.0
[M+H-H2O]+ 556.25126 213.8
[M+HCOO]- 618.25220 235.1
[M+CH3COO]- 632.26785 238.4
[M+Na-2H]- 594.22867 230.6
[M]+ 573.25345 228.9
[M]- 573.25455 228.9
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.