CID 507592

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

Structural Information

Molecular Formula
C28H38F4N4O7
SMILES
CC(C)COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=C(C=C(C=C2F)C(=O)O)F
InChI
InChI=1S/C28H38F4N4O7/c1-14(2)13-43-28(42)35-23(15(3)4)26(39)36-9-5-6-21(36)25(38)34-20(12-22(31)32)24(37)33-8-7-17-18(29)10-16(27(40)41)11-19(17)30/h10-11,14-15,20-23H,5-9,12-13H2,1-4H3,(H,33,37)(H,34,38)(H,35,42)(H,40,41)/t20-,21-,23-/m0/s1
InChIKey
DXDJLQOEZPQUED-FUDKSRODSA-N
Compound name
4-[2-[[(2S)-4,4-difluoro-2-[[(2S)-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

618.26764 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.27492 241.5
[M+Na]+ 641.25686 238.5
[M-H]- 617.26036 242.9
[M+NH4]+ 636.30146 244.9
[M+K]+ 657.23080 238.9
[M+H-H2O]+ 601.26490 230.0
[M+HCOO]- 663.26584 225.3
[M+CH3COO]- 677.28149 271.5
[M+Na-2H]- 639.24231 225.6
[M]+ 618.26709 237.4
[M]- 618.26819 237.4
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.