CID 367311

Nsc636879

Structural Information

Molecular Formula
C40H41FN4O2S
SMILES
CCCN1C(=C2C=C3C=CC=CC3=CC2=C1SCC)C4=NC(=NC(=N4)F)OC5=CC6=C(C=C5)C7CCC8(C(C7CC6)CCC8(C#C)O)C
InChI
InChI=1S/C40H41FN4O2S/c1-5-20-45-34(31-22-24-10-8-9-11-25(24)23-32(31)36(45)48-7-3)35-42-37(41)44-38(43-35)47-27-13-15-28-26(21-27)12-14-30-29(28)16-18-39(4)33(30)17-19-40(39,46)6-2/h2,8-11,13,15,21-23,29-30,33,46H,5,7,12,14,16-20H2,1,3-4H3
InChIKey
DQONZCCYYYYPNZ-UHFFFAOYSA-N
Compound name
3-[[4-(3-ethylsulfanyl-2-propylbenzo[f]isoindol-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

660.2934 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.30068 257.6
[M+Na]+ 683.28262 269.8
[M-H]- 659.28612 259.1
[M+NH4]+ 678.32722 263.0
[M+K]+ 699.25656 251.6
[M+H-H2O]+ 643.29066 238.1
[M+HCOO]- 705.29160 252.7
[M+CH3COO]- 719.30725 258.5
[M+Na-2H]- 681.26807 249.8
[M]+ 660.29285 254.4
[M]- 660.29395 254.4
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.