CID 500543

(4s)-4-[[(2s)-2-amino-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-[[(1s)-1-[(2s)-2-[[(1r)-3-(2,6-difluorophenyl)-1-(trimethyl[?]yl)propyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C43H63BF2N6O11
SMILES
B1(O[C@@H]2C[C@@H]3C[C@@H]([C@@]2(O1)C)C3(C)C)[C@H](CCC4=C(C=CC=C4F)F)NC(=O)[C@@H]5CCCN5C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C43H63BF2N6O11/c1-21(2)35(50-38(58)28(14-16-33(53)54)48-37(57)27(47)20-34(55)56)40(60)51-36(22(3)4)41(61)52-17-9-12-29(52)39(59)49-32(15-13-24-25(45)10-8-11-26(24)46)44-62-31-19-23-18-30(42(23,5)6)43(31,7)63-44/h8,10-11,21-23,27-32,35-36H,9,12-20,47H2,1-7H3,(H,48,57)(H,49,59)(H,50,58)(H,51,60)(H,53,54)(H,55,56)/t23-,27-,28-,29-,30+,31+,32-,35-,36-,43-/m0/s1
InChIKey
RIJYMEGJFHTZAL-UXICKIAWSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1R)-3-(2,6-difluorophenyl)-1-[(1R,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

888.4616 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.46888 285.4
[M+Na]+ 911.45082 282.6
[M-H]- 887.45432 289.9
[M+NH4]+ 906.49542 287.8
[M+K]+ 927.42476 284.6
[M+H-H2O]+ 871.45886 269.9
[M+HCOO]- 933.45980 288.1
[M+CH3COO]- 947.47545 290.4
[M+Na-2H]- 909.43627 313.4
[M]+ 888.46105 318.6
[M]- 888.46215 318.6
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.