CID 507678

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

Structural Information

Molecular Formula
C30H35F4N3O7
SMILES
CC(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)OCC3=CC=CC=C3)O
InChI
InChI=1S/C30H35F4N3O7/c1-16(2)26(38)29(41)37-14-19(44-15-17-6-4-3-5-7-17)12-24(37)28(40)36-23(13-25(33)34)27(39)35-9-8-20-21(31)10-18(30(42)43)11-22(20)32/h3-7,10-11,16,19,23-26,38H,8-9,12-15H2,1-2H3,(H,35,39)(H,36,40)(H,42,43)/t19-,23+,24?,26+/m1/s1
InChIKey
NTZNXYKQIFHOSQ-KIIQDQBHSA-N
Compound name
4-[2-[[(2S)-4,4-difluoro-2-[[(4R)-1-[(2S)-2-hydroxy-3-methylbutanoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]butanoyl]amino]ethyl]-3,5-difluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

625.2411 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.24838 242.1
[M+Na]+ 648.23032 240.2
[M-H]- 624.23382 241.4
[M+NH4]+ 643.27492 240.8
[M+K]+ 664.20426 238.4
[M+H-H2O]+ 608.23836 229.5
[M+HCOO]- 670.23930 248.0
[M+CH3COO]- 684.25495 267.7
[M+Na-2H]- 646.21577 227.8
[M]+ 625.24055 237.6
[M]- 625.24165 237.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.