CID 507684

4-[2-[[(2s)-2-[[(4r)-4-(cyclopropylmethoxy)-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
C27H35F4N3O7
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)OCC3CC3)O
InChI
InChI=1S/C27H35F4N3O7/c1-13(2)23(35)26(38)34-11-16(41-12-14-3-4-14)9-21(34)25(37)33-20(10-22(30)31)24(36)32-6-5-17-18(28)7-15(27(39)40)8-19(17)29/h7-8,13-14,16,20-23,35H,3-6,9-12H2,1-2H3,(H,32,36)(H,33,37)(H,39,40)/t16-,20+,21?,23+/m1/s1
InChIKey
HYUUIDBSCFDBKR-HMUXABSVSA-N
Compound name
4-[2-[[(2S)-2-[[(4R)-4-(cyclopropylmethoxy)-1-[(2S)-2-hydroxy-3-methylbutanoyl]pyrrolidine-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

589.2411 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.24838 215.9
[M+Na]+ 612.23032 216.5
[M-H]- 588.23382 215.9
[M+NH4]+ 607.27492 212.9
[M+K]+ 628.20426 212.0
[M+H-H2O]+ 572.23836 206.3
[M+HCOO]- 634.23930 222.8
[M+CH3COO]- 648.25495 261.3
[M+Na-2H]- 610.21577 203.1
[M]+ 589.24055 214.9
[M]- 589.24165 214.9
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.