CID 507633

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

Structural Information

Molecular Formula
C35H44F4N4O7S
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)SCC3=CC=CC=C3
InChI
InChI=1S/C35H44F4N4O7S/c1-19(2)17-50-35(49)42-30(20(3)4)33(46)43-16-23(51-18-21-8-6-5-7-9-21)14-28(43)32(45)41-27(15-29(38)39)31(44)40-11-10-24-25(36)12-22(34(47)48)13-26(24)37/h5-9,12-13,19-20,23,27-30H,10-11,14-18H2,1-4H3,(H,40,44)(H,41,45)(H,42,49)(H,47,48)/t23-,27+,28+,30+/m1/s1
InChIKey
DTOHQRKYAPNQEE-PBNCGBIJSA-N
Compound name
4-[2-[[(2S)-2-[[(2S,4R)-4-benzylsulfanyl-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]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

740.2867 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.29398 267.9
[M+Na]+ 763.27592 262.3
[M-H]- 739.27942 267.0
[M+NH4]+ 758.32052 262.6
[M+K]+ 779.24986 261.0
[M+H-H2O]+ 723.28396 255.6
[M+HCOO]- 785.28490 267.9
[M+CH3COO]- 799.30055 290.8
[M+Na-2H]- 761.26137 252.0
[M]+ 740.28615 267.0
[M]- 740.28725 267.0
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.