CID 507665

4-[2-[[(2s)-2-[[(2s,4r)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-4,4-difluoro-butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid

Structural Information

Molecular Formula
C45H51F4N5O9
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=C(C=C(C=C2F)C(=O)O)F)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C45H51F4N5O9/c1-44(2,3)38(53-43(60)63-45(4,5)6)41(57)54-23-27(62-36-21-32(24-11-9-8-10-12-24)51-33-19-26(61-7)13-14-29(33)36)20-35(54)40(56)52-34(22-37(48)49)39(55)50-16-15-28-30(46)17-25(42(58)59)18-31(28)47/h8-14,17-19,21,27,34-35,37-38H,15-16,20,22-23H2,1-7H3,(H,50,55)(H,52,56)(H,53,60)(H,58,59)/t27-,34+,35+,38-/m1/s1
InChIKey
OJIDVGWUFLHFRB-LSKJEZPYSA-N
Compound name
4-[2-[[(2S)-2-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

881.3623 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.36958 284.4
[M+Na]+ 904.35152 291.7
[M-H]- 880.35502 288.2
[M+NH4]+ 899.39612 288.6
[M+K]+ 920.32546 278.3
[M+H-H2O]+ 864.35956 262.3
[M+HCOO]- 926.36050 289.1
[M+CH3COO]- 940.37615 317.2
[M+Na-2H]- 902.33697 306.9
[M]+ 881.36175 320.5
[M]- 881.36285 320.5
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

No patent data available for this compound.