CID 145709964

1890114-11-0

Structural Information

Molecular Formula
C53H59F5N8O4
SMILES
CC(C)(C)OC(=O)N1CCC[C@H]1C2=NC3=C(N2)C=C(C(=C3)F)[C@H]4CC[C@@H](N4C5=CC(=C(C(=C5)F)N6CCC(CC6)C7=CC=C(C=C7)F)F)C8=CC9=C(C=C8F)N=C(N9)[C@@H]1CCCN1C(=O)OC(C)(C)C
InChI
InChI=1S/C53H59F5N8O4/c1-52(2,3)69-50(67)64-19-7-9-45(64)48-59-39-25-33(35(55)27-41(39)61-48)43-15-16-44(34-26-40-42(28-36(34)56)62-49(60-40)46-10-8-20-65(46)51(68)70-53(4,5)6)66(43)32-23-37(57)47(38(58)24-32)63-21-17-30(18-22-63)29-11-13-31(54)14-12-29/h11-14,23-28,30,43-46H,7-10,15-22H2,1-6H3,(H,59,61)(H,60,62)/t43-,44-,45+,46+/m1/s1
InChIKey
XPFFHMRTDUQKDT-NLBJKKAISA-N
Compound name
tert-butyl (2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

966.45795 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.46523 264.8
[M+Na]+ 989.44717 278.5
[M-H]- 965.45067 262.6
[M+NH4]+ 984.49177 268.7
[M+K]+ 1005.4211 270.0
[M+H-H2O]+ 949.45521 244.1
[M+HCOO]- 1011.4562 269.5
[M+CH3COO]- 1025.4718 272.1
[M+Na-2H]- 987.43262 256.9
[M]+ 966.45740 289.2
[M]- 966.45850 289.2
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

patents stripe