CID 507692

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

Structural Information

Molecular Formula
C30H35F4N3O6
SMILES
CC(C)(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/c1-30(2,3)25(38)28(41)37-15-18(16-7-5-4-6-8-16)13-23(37)27(40)36-22(14-24(33)34)26(39)35-10-9-19-20(31)11-17(29(42)43)12-21(19)32/h4-8,11-12,18,22-25,38H,9-10,13-15H2,1-3H3,(H,35,39)(H,36,40)(H,42,43)/t18-,22+,23?,25-/m1/s1
InChIKey
ZVSVUBPVSZEOSK-SIQVUWRGSA-N
Compound name
4-[2-[[(2S)-4,4-difluoro-2-[[(4S)-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-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

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.25348 239.0
[M+Na]+ 632.23542 238.1
[M-H]- 608.23892 238.7
[M+NH4]+ 627.28002 238.8
[M+K]+ 648.20936 235.5
[M+H-H2O]+ 592.24346 227.3
[M+HCOO]- 654.24440 244.2
[M+CH3COO]- 668.26005 264.5
[M+Na-2H]- 630.22087 227.0
[M]+ 609.24565 233.1
[M]- 609.24675 233.1
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.