CID 507634

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

Structural Information

Molecular Formula
C35H44F4N4O8S
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)SC3=CC=CC(=C3)OC
InChI
InChI=1S/C35H44F4N4O8S/c1-18(2)17-51-35(49)42-30(19(3)4)33(46)43-16-23(52-22-8-6-7-21(13-22)50-5)14-28(43)32(45)41-27(15-29(38)39)31(44)40-10-9-24-25(36)11-20(34(47)48)12-26(24)37/h6-8,11-13,18-19,23,27-30H,9-10,14-17H2,1-5H3,(H,40,44)(H,41,45)(H,42,49)(H,47,48)/t23-,27+,28+,30+/m1/s1
InChIKey
RIIJMHWQZDZZMZ-PBNCGBIJSA-N
Compound name
4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4R)-4-(3-methoxyphenyl)sulfanyl-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

756.2816 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.28888 269.7
[M+Na]+ 779.27082 264.4
[M-H]- 755.27432 269.1
[M+NH4]+ 774.31542 275.2
[M+K]+ 795.24476 264.3
[M+H-H2O]+ 739.27886 257.7
[M+HCOO]- 801.27980 257.0
[M+CH3COO]- 815.29545 294.3
[M+Na-2H]- 777.25627 297.0
[M]+ 756.28105 270.5
[M]- 756.28215 270.5
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.