CID 507594

4-[2-[[(2s)-4,4-difluoro-2-[[(2s,4r)-4-hydroxy-1-[(2s)-2-(isobutoxycarbonylamino)-3-methyl-butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid

Structural Information

Molecular Formula
C28H38F4N4O8
SMILES
CC(C)COC(=O)N[C@@H](C(C)C)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)O
InChI
InChI=1S/C28H38F4N4O8/c1-13(2)12-44-28(43)35-23(14(3)4)26(40)36-11-16(37)9-21(36)25(39)34-20(10-22(31)32)24(38)33-6-5-17-18(29)7-15(27(41)42)8-19(17)30/h7-8,13-14,16,20-23,37H,5-6,9-12H2,1-4H3,(H,33,38)(H,34,39)(H,35,43)(H,41,42)/t16-,20+,21+,23+/m1/s1
InChIKey
QQUKLXDYTCERND-UXYIHQQYSA-N
Compound name
4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.2626 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.26988 242.5
[M+Na]+ 657.25182 248.4
[M-H]- 633.25532 245.0
[M+NH4]+ 652.29642 245.3
[M+K]+ 673.22576 240.6
[M+H-H2O]+ 617.25986 231.5
[M+HCOO]- 679.26080 225.5
[M+CH3COO]- 693.27645 273.3
[M+Na-2H]- 655.23727 226.1
[M]+ 634.26205 220.6
[M]- 634.26315 220.6
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

No patent data available for this compound.