CID 495581

Nsc660646

Structural Information

Molecular Formula
C35H35FN4O4
SMILES
CCOC(=O)C1=C(C(=C2N1C=CC=C2)C3=NC(=NC(=N3)F)OC4=CC5=C(C=C4)C6CCC7(C(C6CC5)CCC7(C#C)O)C)C
InChI
InChI=1S/C35H35FN4O4/c1-5-35(42)17-15-26-25-12-10-21-19-22(11-13-23(21)24(25)14-16-34(26,35)4)44-33-38-30(37-32(36)39-33)28-20(3)29(31(41)43-6-2)40-18-8-7-9-27(28)40/h1,7-9,11,13,18-19,24-26,42H,6,10,12,14-17H2,2-4H3
InChIKey
PHILXGCQEOAJPP-UHFFFAOYSA-N
Compound name
ethyl 1-[4-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-6-fluoro-1,3,5-triazin-2-yl]-2-methylindolizine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.2642 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.27148 243.1
[M+Na]+ 617.25342 254.1
[M-H]- 593.25692 244.3
[M+NH4]+ 612.29802 248.8
[M+K]+ 633.22736 238.2
[M+H-H2O]+ 577.26146 223.0
[M+HCOO]- 639.26240 242.7
[M+CH3COO]- 653.27805 245.0
[M+Na-2H]- 615.23887 235.6
[M]+ 594.26365 237.6
[M]- 594.26475 237.6
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.