CID 507595

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

Structural Information

Molecular Formula
C32H46F4N4O10
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)OCOCCOC
InChI
InChI=1S/C32H46F4N4O10/c1-17(2)15-49-32(46)39-27(18(3)4)30(43)40-14-20(50-16-48-9-8-47-5)12-25(40)29(42)38-24(13-26(35)36)28(41)37-7-6-21-22(33)10-19(31(44)45)11-23(21)34/h10-11,17-18,20,24-27H,6-9,12-16H2,1-5H3,(H,37,41)(H,38,42)(H,39,46)(H,44,45)/t20-,24+,25+,27+/m1/s1
InChIKey
KVUHBPSOBQAYGF-GIPULPQISA-N
Compound name
4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4R)-4-(2-methoxyethoxymethoxy)-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

722.315 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.32228 253.2
[M+Na]+ 745.30422 269.2
[M-H]- 721.30772 266.7
[M+NH4]+ 740.34882 270.3
[M+K]+ 761.27816 264.0
[M+H-H2O]+ 705.31226 258.0
[M+HCOO]- 767.31320 246.6
[M+CH3COO]- 781.32885 289.6
[M+Na-2H]- 743.28967 243.3
[M]+ 722.31445 244.7
[M]- 722.31555 244.7
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.