CID 507696

4-[2-[[(2s)-2-[[(4s)-1-(3-ethyl-2-hydroxy-pentanoyl)-4-phenyl-pyrrolidine-2-carbonyl]amino]-4,4-difluoro-butanoyl]amino]ethyl]-3,5-difluoro-benzoic acid

Structural Information

Molecular Formula
C31H37F4N3O6
SMILES
CCC(CC)C(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)C3=CC=CC=C3)O
InChI
InChI=1S/C31H37F4N3O6/c1-3-17(4-2)27(39)30(42)38-16-20(18-8-6-5-7-9-18)14-25(38)29(41)37-24(15-26(34)35)28(40)36-11-10-21-22(32)12-19(31(43)44)13-23(21)33/h5-9,12-13,17,20,24-27,39H,3-4,10-11,14-16H2,1-2H3,(H,36,40)(H,37,41)(H,43,44)/t20-,24+,25?,27?/m1/s1
InChIKey
MHECPOSZQTZJMS-KTDCUZQNSA-N
Compound name
4-[2-[[(2S)-2-[[(4S)-1-(3-ethyl-2-hydroxypentanoyl)-4-phenylpyrrolidine-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

623.26184 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.26912 244.8
[M+Na]+ 646.25106 242.7
[M-H]- 622.25456 243.9
[M+NH4]+ 641.29566 243.7
[M+K]+ 662.22500 239.8
[M+H-H2O]+ 606.25910 232.2
[M+HCOO]- 668.26004 250.2
[M+CH3COO]- 682.27569 268.3
[M+Na-2H]- 644.23651 229.5
[M]+ 623.26129 239.2
[M]- 623.26239 239.2
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.