CID 16728951

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

Structural Information

Molecular Formula
C45H51F4N5O9
SMILES
CC(C)COC(=O)N[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)C(C)(C)C
InChI
InChI=1S/C45H51F4N5O9/c1-24(2)23-62-44(60)53-39(45(3,4)5)42(57)54-22-28(63-37-20-33(25-10-8-7-9-11-25)51-34-18-27(61-6)12-13-30(34)37)19-36(54)41(56)52-35(21-38(48)49)40(55)50-15-14-29-31(46)16-26(43(58)59)17-32(29)47/h7-13,16-18,20,24,28,35-36,38-39H,14-15,19,21-23H2,1-6H3,(H,50,55)(H,52,56)(H,53,60)(H,58,59)/t28-,35+,36+,39-/m1/s1
InChIKey
LTOLYTAOZVUFID-RGMDHCOGSA-N
Compound name
4-[2-[[(2S)-2-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylpropoxycarbonylamino)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

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.36958 287.7
[M+Na]+ 904.35152 294.2
[M-H]- 880.35502 291.6
[M+NH4]+ 899.39612 291.8
[M+K]+ 920.32546 281.5
[M+H-H2O]+ 864.35956 265.6
[M+HCOO]- 926.36050 292.2
[M+CH3COO]- 940.37615 318.2
[M+Na-2H]- 902.33697 310.8
[M]+ 881.36175 325.5
[M]- 881.36285 325.5
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.