CID 507675

(4s)-n-[(1s)-3,3-difluoro-1-[2-[4-(2h-tetrazol-5-yl)phenyl]ethylcarbamoyl]propyl]-1-[(2s)-2-hydroxy-3-methyl-butanoyl]-4-phenyl-pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C29H35F2N7O4
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=CC=C(C=C2)C3=NNN=N3)C4=CC=CC=C4)O
InChI
InChI=1S/C29H35F2N7O4/c1-17(2)25(39)29(42)38-16-21(19-6-4-3-5-7-19)14-23(38)28(41)33-22(15-24(30)31)27(40)32-13-12-18-8-10-20(11-9-18)26-34-36-37-35-26/h3-11,17,21-25,39H,12-16H2,1-2H3,(H,32,40)(H,33,41)(H,34,35,36,37)/t21-,22+,23?,25+/m1/s1
InChIKey
JHVOOENAXNIJSN-XLINIJFUSA-N
Compound name
(4S)-N-[(2S)-4,4-difluoro-1-oxo-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylamino]butan-2-yl]-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

583.27185 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.27913 227.6
[M+Na]+ 606.26107 225.3
[M-H]- 582.26457 229.4
[M+NH4]+ 601.30567 224.3
[M+K]+ 622.23501 221.3
[M+H-H2O]+ 566.26911 214.4
[M+HCOO]- 628.27005 233.6
[M+CH3COO]- 642.28570 256.3
[M+Na-2H]- 604.24652 218.2
[M]+ 583.27130 222.2
[M]- 583.27240 222.2
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

No patent data available for this compound.