CID 507669

4-[2-[[(2s)-2-[[(4s)-1-[3-(2,4-dihydroxythiazol-5-yl)-2-oxo-propanoyl]-4-phenyl-pyrrolidine-2-carbonyl]amino]-4,4-difluoro-butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid

Structural Information

Molecular Formula
C30H28F4N4O8S
SMILES
C1[C@H](CN(C1C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=C(C=C(C=C2F)C(=O)O)F)C(=O)C(=O)CC3=C(NC(=O)S3)O)C4=CC=CC=C4
InChI
InChI=1S/C30H28F4N4O8S/c31-18-8-15(29(44)45)9-19(32)17(18)6-7-35-25(40)20(11-24(33)34)36-26(41)21-10-16(14-4-2-1-3-5-14)13-38(21)28(43)22(39)12-23-27(42)37-30(46)47-23/h1-5,8-9,16,20-21,24,42H,6-7,10-13H2,(H,35,40)(H,36,41)(H,37,46)(H,44,45)/t16-,20+,21?/m1/s1
InChIKey
NDQNONRCAWLSGS-DPVFXHEMSA-N
Compound name
4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-[3-(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)-2-oxopropanoyl]-4-phenylpyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.1564 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.16368 244.7
[M+Na]+ 703.14562 244.0
[M-H]- 679.14912 246.4
[M+NH4]+ 698.19022 241.5
[M+K]+ 719.11956 240.7
[M+H-H2O]+ 663.15366 234.0
[M+HCOO]- 725.15460 246.8
[M+CH3COO]- 739.17025 270.7
[M+Na-2H]- 701.13107 231.6
[M]+ 680.15585 242.2
[M]- 680.15695 242.2
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.