CID 495403

Nsc653421

Structural Information

Molecular Formula
C37H31FN4O2S
SMILES
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)OC5=NC(=NC(=N5)C6=C7C=CC=CC7=C8N6C9=CC=CC=C9S8)F
InChI
InChI=1S/C37H31FN4O2S/c1-3-37(43)19-17-28-25-14-12-21-20-22(13-15-23(21)24(25)16-18-36(28,37)2)44-35-40-32(39-34(38)41-35)31-26-8-4-5-9-27(26)33-42(31)29-10-6-7-11-30(29)45-33/h1,4-11,13,15,20,24-25,28,43H,12,14,16-19H2,2H3
InChIKey
GREXHPPYDDSVDS-UHFFFAOYSA-N
Compound name
17-ethynyl-3-[(4-fluoro-6-isoindolo[1,2-b][1,3]benzothiazol-11-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

614.21515 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.22243 241.7
[M+Na]+ 637.20437 256.8
[M-H]- 613.20787 245.7
[M+NH4]+ 632.24897 251.2
[M+K]+ 653.17831 238.0
[M+H-H2O]+ 597.21241 223.8
[M+HCOO]- 659.21335 240.1
[M+CH3COO]- 673.22900 244.9
[M+Na-2H]- 635.18982 235.1
[M]+ 614.21460 239.2
[M]- 614.21570 239.2
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.