CID 507686

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

Structural Information

Molecular Formula
C27H37F4N3O7
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=C(C=C(C=C2F)C(=O)O)F)OC(C)(C)C)O
InChI
InChI=1S/C27H37F4N3O7/c1-13(2)22(35)25(38)34-12-15(41-27(3,4)5)10-20(34)24(37)33-19(11-21(30)31)23(36)32-7-6-16-17(28)8-14(26(39)40)9-18(16)29/h8-9,13,15,19-22,35H,6-7,10-12H2,1-5H3,(H,32,36)(H,33,37)(H,39,40)/t15-,19+,20?,22+/m1/s1
InChIKey
WMQSUXBCCLTPOT-RSGVWAANSA-N
Compound name
4-[2-[[(2S)-4,4-difluoro-2-[[(4R)-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]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

591.2568 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.26408 232.9
[M+Na]+ 614.24602 232.1
[M-H]- 590.24952 229.5
[M+NH4]+ 609.29062 231.5
[M+K]+ 630.21996 231.7
[M+H-H2O]+ 574.25406 222.8
[M+HCOO]- 636.25500 220.4
[M+CH3COO]- 650.27065 262.7
[M+Na-2H]- 612.23147 219.4
[M]+ 591.25625 229.0
[M]- 591.25735 229.0
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.