CID 507638

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

Structural Information

Molecular Formula
C31H44F4N4O8S
SMILES
CCCS(=O)[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)C)NC(=O)OCC(C)C)C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=C(C=C(C=C2F)C(=O)O)F
InChI
InChI=1S/C31H44F4N4O8S/c1-6-9-48(46)19-12-24(39(14-19)29(42)26(17(4)5)38-31(45)47-15-16(2)3)28(41)37-23(13-25(34)35)27(40)36-8-7-20-21(32)10-18(30(43)44)11-22(20)33/h10-11,16-17,19,23-26H,6-9,12-15H2,1-5H3,(H,36,40)(H,37,41)(H,38,45)(H,43,44)/t19-,23+,24+,26+,48?/m1/s1
InChIKey
BIADIAKCYVIUPP-YUOWDXRVSA-N
Compound name
4-[2-[[(2S)-4,4-difluoro-2-[[(2S,4R)-1-[(2S)-3-methyl-2-(2-methylpropoxycarbonylamino)butanoyl]-4-propylsulfinylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

708.2816 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.28888 256.6
[M+Na]+ 731.27082 272.4
[M-H]- 707.27432 267.5
[M+NH4]+ 726.31542 272.8
[M+K]+ 747.24476 268.4
[M+H-H2O]+ 691.27886 261.1
[M+HCOO]- 753.27980 247.4
[M+CH3COO]- 767.29545 285.9
[M+Na-2H]- 729.25627 246.5
[M]+ 708.28105 248.0
[M]- 708.28215 248.0
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.