CID 507682

4-[2-[[(2s)-2-[[(4r)-4-benzylsulfanyl-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
C30H35F4N3O6S
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)SCC3=CC=CC=C3)O
InChI
InChI=1S/C30H35F4N3O6S/c1-16(2)26(38)29(41)37-14-19(44-15-17-6-4-3-5-7-17)12-24(37)28(40)36-23(13-25(33)34)27(39)35-9-8-20-21(31)10-18(30(42)43)11-22(20)32/h3-7,10-11,16,19,23-26,38H,8-9,12-15H2,1-2H3,(H,35,39)(H,36,40)(H,42,43)/t19-,23+,24?,26+/m1/s1
InChIKey
WILMNUVHKAWWFA-KIIQDQBHSA-N
Compound name
4-[2-[[(2S)-2-[[(4R)-4-benzylsulfanyl-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

0
References

0
Patents

641.21826 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.22554 244.6
[M+Na]+ 664.20748 242.3
[M-H]- 640.21098 243.3
[M+NH4]+ 659.25208 243.2
[M+K]+ 680.18142 238.7
[M+H-H2O]+ 624.21552 232.8
[M+HCOO]- 686.21646 245.3
[M+CH3COO]- 700.23211 268.4
[M+Na-2H]- 662.19293 230.2
[M]+ 641.21771 241.5
[M]- 641.21881 241.5
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.