CID 507614

Isopropyl 4-[2-[[(2s)-4,4-difluoro-2-[[(2s,4s)-1-[(2s)-2-(isobutoxycarbonylamino)-3-methyl-butanoyl]-4-phenyl-pyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluoro-benzoate

Structural Information

Molecular Formula
C37H48F4N4O7
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)OC(C)C)F)C3=CC=CC=C3
InChI
InChI=1S/C37H48F4N4O7/c1-20(2)19-51-37(50)44-32(21(3)4)35(48)45-18-25(23-10-8-7-9-11-23)16-30(45)34(47)43-29(17-31(40)41)33(46)42-13-12-26-27(38)14-24(15-28(26)39)36(49)52-22(5)6/h7-11,14-15,20-22,25,29-32H,12-13,16-19H2,1-6H3,(H,42,46)(H,43,47)(H,44,50)/t25-,29+,30+,32+/m1/s1
InChIKey
CFTSMGSRJACVIW-FCAISAGFSA-N
Compound name
propan-2-yl 4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4S)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

736.3459 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 737.35318 272.0
[M+Na]+ 759.33512 266.9
[M-H]- 735.33862 273.0
[M+NH4]+ 754.37972 267.2
[M+K]+ 775.30906 267.5
[M+H-H2O]+ 719.34316 259.2
[M+HCOO]- 781.34410 245.3
[M+CH3COO]- 795.35975 295.4
[M+Na-2H]- 757.32057 253.7
[M]+ 736.34535 270.3
[M]- 736.34645 270.3
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.