CID 495297

Nsc649241

Structural Information

Molecular Formula
C32H31FN4O2
SMILES
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC5=NC(=NC(=N5)C6=C7C=CC=CC7=CN6C)F
InChI
InChI=1S/C32H31FN4O2/c1-4-32(38)16-14-26-25-11-9-19-17-21(10-12-22(19)24(25)13-15-31(26,32)2)39-30-35-28(34-29(33)36-30)27-23-8-6-5-7-20(23)18-37(27)3/h1,5-8,10,12,17-18,24-26,38H,9,11,13-16H2,2-3H3
InChIKey
CCFUYNDERQOITP-UHFFFAOYSA-N
Compound name
17-ethynyl-3-[[4-fluoro-6-(2-methylisoindol-1-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

522.2431 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.25038 227.5
[M+Na]+ 545.23232 240.2
[M-H]- 521.23582 228.9
[M+NH4]+ 540.27692 236.1
[M+K]+ 561.20626 222.4
[M+H-H2O]+ 505.24036 206.8
[M+HCOO]- 567.24130 228.9
[M+CH3COO]- 581.25695 230.9
[M+Na-2H]- 543.21777 221.9
[M]+ 522.24255 219.8
[M]- 522.24365 219.8
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.