CID 117930390

1499193-66-6

Structural Information

Molecular Formula
C45H48F2N6O4
SMILES
CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)C7=CC8=C(C=C7)N=C(N8)[C@@H]9[C@H]1CC[C@H](C1)N9C(=O)OC(C)(C)C
InChI
InChI=1S/C45H48F2N6O4/c1-42(2,3)56-40(54)52-23-44(15-16-44)21-36(52)38-48-22-35(51-38)26-9-13-30-29-12-8-24(18-31(29)45(46,47)32(30)19-26)25-10-14-33-34(20-25)50-39(49-33)37-27-7-11-28(17-27)53(37)41(55)57-43(4,5)6/h8-10,12-14,18-20,22,27-28,36-37H,7,11,15-17,21,23H2,1-6H3,(H,48,51)(H,49,50)/t27-,28+,36-,37-/m0/s1
InChIKey
ZVEBIERALJAHTN-PQMSPAIHSA-N
Compound name
tert-butyl (1R,3S,4S)-3-[6-[9,9-difluoro-7-[2-[(6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

774.3705 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 775.37778 260.6
[M+Na]+ 797.35972 269.0
[M+NH4]+ 792.40432 266.4
[M+K]+ 813.33366 272.7
[M-H]- 773.36322 268.7
[M+Na-2H]- 795.34517 264.2
[M]+ 774.36995 265.2
[M]- 774.37105 265.2
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