CID 495300

Nsc649247

Structural Information

Molecular Formula
C36H39FN4O2S
SMILES
CCCN1C(=C2C=CC=CC2=C1SCC)C3=NC(=NC(=N3)F)OC4=CC5=C(C=C4)C6CCC7(C(C6CC5)CCC7(C#C)O)C
InChI
InChI=1S/C36H39FN4O2S/c1-5-20-41-30(27-10-8-9-11-28(27)32(41)44-7-3)31-38-33(37)40-34(39-31)43-23-13-15-24-22(21-23)12-14-26-25(24)16-18-35(4)29(26)17-19-36(35,42)6-2/h2,8-11,13,15,21,25-26,29,42H,5,7,12,14,16-20H2,1,3-4H3
InChIKey
RPXOKTYWKJDGDD-UHFFFAOYSA-N
Compound name
3-[[4-(3-ethylsulfanyl-2-propylisoindol-1-yl)-6-fluoro-1,3,5-triazin-2-yl]oxy]-17-ethynyl-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

610.2778 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.28508 246.4
[M+Na]+ 633.26702 258.7
[M-H]- 609.27052 247.8
[M+NH4]+ 628.31162 253.3
[M+K]+ 649.24096 242.1
[M+H-H2O]+ 593.27506 228.2
[M+HCOO]- 655.27600 243.3
[M+CH3COO]- 669.29165 248.6
[M+Na-2H]- 631.25247 239.1
[M]+ 610.27725 243.4
[M]- 610.27835 243.4
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.