CID 507693

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

Structural Information

Molecular Formula
C30H35F4N3O6
SMILES
CCC(C)[C@@H](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/C30H35F4N3O6/c1-3-16(2)26(38)29(41)37-15-19(17-7-5-4-6-8-17)13-24(37)28(40)36-23(14-25(33)34)27(39)35-10-9-20-21(31)11-18(30(42)43)12-22(20)32/h4-8,11-12,16,19,23-26,38H,3,9-10,13-15H2,1-2H3,(H,35,39)(H,36,40)(H,42,43)/t16?,19-,23+,24?,26+/m1/s1
InChIKey
UXNMKVIVZIYNQM-UVTGDQPGSA-N
Compound name
4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-[(2S)-2-hydroxy-3-methylpentanoyl]-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

609.2462 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.25348 240.5
[M+Na]+ 632.23542 238.9
[M-H]- 608.23892 239.9
[M+NH4]+ 627.28002 240.0
[M+K]+ 648.20936 236.1
[M+H-H2O]+ 592.24346 228.1
[M+HCOO]- 654.24440 246.3
[M+CH3COO]- 668.26005 265.6
[M+Na-2H]- 630.22087 225.7
[M]+ 609.24565 234.6
[M]- 609.24675 234.6
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.