CID 24872952

Fosdagrocorat

Structural Information

Molecular Formula
C29H30F3N2O5P
SMILES
CC1=C(C=CC=N1)NC(=O)C2=CC3=C(C=C2)[C@@]4(CC[C@@](C[C@H]4CC3)(C(F)(F)F)OP(=O)(O)O)CC5=CC=CC=C5
InChI
InChI=1S/C29H30F3N2O5P/c1-19-25(8-5-15-33-19)34-26(35)22-10-12-24-21(16-22)9-11-23-18-28(29(30,31)32,39-40(36,37)38)14-13-27(23,24)17-20-6-3-2-4-7-20/h2-8,10,12,15-16,23H,9,11,13-14,17-18H2,1H3,(H,34,35)(H2,36,37,38)/t23-,27+,28-/m1/s1
InChIKey
BVXLAHSJXXSWFF-KEKPKEOLSA-N
Compound name
[(2R,4aS,10aR)-4a-benzyl-7-[(2-methylpyridin-3-yl)carbamoyl]-2-(trifluoromethyl)-1,3,4,9,10,10a-hexahydrophenanthren-2-yl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

11
References

346
Patents

574.18445 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.19173 224.4
[M+Na]+ 597.17367 231.0
[M+NH4]+ 592.21827 229.1
[M+K]+ 613.14761 223.3
[M-H]- 573.17717 223.3
[M+Na-2H]- 595.15912 229.5
[M]+ 574.18390 224.8
[M]- 574.18500 224.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe