CID 507679

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

Structural Information

Molecular Formula
C30H34BrF4N3O7
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=C(C=C(C=C2F)C(=O)O)F)OCC3=CC=C(C=C3)Br)O
InChI
InChI=1S/C30H34BrF4N3O7/c1-15(2)26(39)29(42)38-13-19(45-14-16-3-5-18(31)6-4-16)11-24(38)28(41)37-23(12-25(34)35)27(40)36-8-7-20-21(32)9-17(30(43)44)10-22(20)33/h3-6,9-10,15,19,23-26,39H,7-8,11-14H2,1-2H3,(H,36,40)(H,37,41)(H,43,44)/t19-,23+,24?,26+/m1/s1
InChIKey
UZCNJZNWUNZTNY-KIIQDQBHSA-N
Compound name
4-[2-[[(2S)-2-[[(4R)-4-[(4-bromophenyl)methoxy]-1-[(2S)-2-hydroxy-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

703.1516 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.15888 254.7
[M+Na]+ 726.14082 255.2
[M-H]- 702.14432 256.1
[M+NH4]+ 721.18542 254.5
[M+K]+ 742.11476 245.1
[M+H-H2O]+ 686.14886 247.2
[M+HCOO]- 748.14980 258.3
[M+CH3COO]- 762.16545 272.6
[M+Na-2H]- 724.12627 240.4
[M]+ 703.15105 267.9
[M]- 703.15215 267.9
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.