CID 507688

4-[2-[[(2s)-2-[[(4r)-4-(2-ethylbutoxy)-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
C29H41F4N3O7
SMILES
CCC(CC)CO[C@@H]1CC(N(C1)C(=O)[C@H](C(C)C)O)C(=O)N[C@@H](CC(F)F)C(=O)NCCC2=C(C=C(C=C2F)C(=O)O)F
InChI
InChI=1S/C29H41F4N3O7/c1-5-16(6-2)14-43-18-11-23(36(13-18)28(40)25(37)15(3)4)27(39)35-22(12-24(32)33)26(38)34-8-7-19-20(30)9-17(29(41)42)10-21(19)31/h9-10,15-16,18,22-25,37H,5-8,11-14H2,1-4H3,(H,34,38)(H,35,39)(H,41,42)/t18-,22+,23?,25+/m1/s1
InChIKey
BUOMEUBNZSOHAR-URVYHALTSA-N
Compound name
4-[2-[[(2S)-2-[[(4R)-4-(2-ethylbutoxy)-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

619.2881 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.29538 243.5
[M+Na]+ 642.27732 241.2
[M-H]- 618.28082 239.4
[M+NH4]+ 637.32192 243.2
[M+K]+ 658.25126 240.3
[M+H-H2O]+ 602.28536 232.3
[M+HCOO]- 664.28630 227.9
[M+CH3COO]- 678.30195 269.2
[M+Na-2H]- 640.26277 226.3
[M]+ 619.28755 240.4
[M]- 619.28865 240.4
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.