CID 507697

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

Structural Information

Molecular Formula
C34H43F4N3O6
SMILES
CCCCCC(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/C34H43F4N3O6/c1-3-5-7-10-20(4-2)30(42)33(45)41-19-23(21-11-8-6-9-12-21)17-28(41)32(44)40-27(18-29(37)38)31(43)39-14-13-24-25(35)15-22(34(46)47)16-26(24)36/h6,8-9,11-12,15-16,20,23,27-30,42H,3-5,7,10,13-14,17-19H2,1-2H3,(H,39,43)(H,40,44)(H,46,47)/t20?,23-,27+,28?,30?/m1/s1
InChIKey
MXPLLVRGLVITKY-RLQNXELISA-N
Compound name
4-[2-[[(2S)-2-[[(4S)-1-(3-ethyl-2-hydroxyoctanoyl)-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

665.3088 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.31608 257.4
[M+Na]+ 688.29802 253.9
[M-H]- 664.30152 255.9
[M+NH4]+ 683.34262 254.5
[M+K]+ 704.27196 250.5
[M+H-H2O]+ 648.30606 244.3
[M+HCOO]- 710.30700 261.7
[M+CH3COO]- 724.32265 276.4
[M+Na-2H]- 686.28347 240.8
[M]+ 665.30825 252.7
[M]- 665.30935 252.7
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.