CID 507607

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]benzoic acid

Structural Information

Molecular Formula
C34H44F2N4O7
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=CC=C(C=C2)C(=O)O)C3=CC=CC=C3
InChI
InChI=1S/C34H44F2N4O7/c1-20(2)19-47-34(46)39-29(21(3)4)32(43)40-18-25(23-8-6-5-7-9-23)16-27(40)31(42)38-26(17-28(35)36)30(41)37-15-14-22-10-12-24(13-11-22)33(44)45/h5-13,20-21,25-29H,14-19H2,1-4H3,(H,37,41)(H,38,42)(H,39,46)(H,44,45)/t25-,26+,27+,29+/m1/s1
InChIKey
JJOZVTHZARRTNH-COROXYKFSA-N
Compound name
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]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.3178 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.32508 254.3
[M+Na]+ 681.30702 248.1
[M-H]- 657.31052 256.4
[M+NH4]+ 676.35162 251.5
[M+K]+ 697.28096 248.6
[M+H-H2O]+ 641.31506 242.8
[M+HCOO]- 703.31600 261.9
[M+CH3COO]- 717.33165 278.2
[M+Na-2H]- 679.29247 240.0
[M]+ 658.31725 251.7
[M]- 658.31835 251.7
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.