CID 507613

Chembl68034

Structural Information

Molecular Formula
C34H42F4N4O7
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)C3=CC=CC=C3
InChI
InChI=1S/C34H42F4N4O7/c1-18(2)17-49-34(48)41-29(19(3)4)32(45)42-16-22(20-8-6-5-7-9-20)14-27(42)31(44)40-26(15-28(37)38)30(43)39-11-10-23-24(35)12-21(33(46)47)13-25(23)36/h5-9,12-13,18-19,22,26-29H,10-11,14-17H2,1-4H3,(H,39,43)(H,40,44)(H,41,48)(H,46,47)/t22-,26+,27+,29+/m1/s1
InChIKey
AMZZGYSKKBGEAC-NLALRGLNSA-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]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

694.29895 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.30623 259.9
[M+Na]+ 717.28817 255.7
[M-H]- 693.29167 260.1
[M+NH4]+ 712.33277 256.2
[M+K]+ 733.26211 255.5
[M+H-H2O]+ 677.29621 247.3
[M+HCOO]- 739.29715 265.4
[M+CH3COO]- 753.31280 285.7
[M+Na-2H]- 715.27362 243.4
[M]+ 694.29840 256.0
[M]- 694.29950 256.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.