CID 375416

Nsc655103

Structural Information

Molecular Formula
C37H33FN4O2S
SMILES
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC5=NC(=NC(=N5)C6=C7C=C8C=CC=CC8=CC7=C9N6CCS9)F
InChI
InChI=1S/C37H33FN4O2S/c1-3-37(43)15-13-30-27-10-8-23-18-24(9-11-25(23)26(27)12-14-36(30,37)2)44-35-40-32(39-34(38)41-35)31-28-19-21-6-4-5-7-22(21)20-29(28)33-42(31)16-17-45-33/h1,4-7,9,11,18-20,26-27,30,43H,8,10,12-17H2,2H3
InChIKey
MUXHCLFGGTXKHV-UHFFFAOYSA-N
Compound name
17-ethynyl-3-[[4-fluoro-6-(12-thia-15-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(16),2,4,6,8,10-hexaen-16-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

616.23083 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.23811 239.9
[M+Na]+ 639.22005 253.6
[M-H]- 615.22355 243.2
[M+NH4]+ 634.26465 249.2
[M+K]+ 655.19399 234.8
[M+H-H2O]+ 599.22809 222.1
[M+HCOO]- 661.22903 236.0
[M+CH3COO]- 675.24468 242.5
[M+Na-2H]- 637.20550 232.1
[M]+ 616.23028 235.2
[M]- 616.23138 235.2
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.