CID 500545

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

Structural Information

Molecular Formula
C44H64BF3N6O11
SMILES
B1(O[C@@H]2C[C@@H]3C[C@@H]([C@@]2(O1)C)C3(C)C)[C@H](CCC4=CC=C(C=C4)C(F)(F)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/C44H64BF3N6O11/c1-22(2)35(52-38(60)28(15-17-33(55)56)50-37(59)27(49)21-34(57)58)40(62)53-36(23(3)4)41(63)54-18-8-9-29(54)39(61)51-32(16-12-24-10-13-25(14-11-24)44(46,47)48)45-64-31-20-26-19-30(42(26,5)6)43(31,7)65-45/h10-11,13-14,22-23,26-32,35-36H,8-9,12,15-21,49H2,1-7H3,(H,50,59)(H,51,61)(H,52,60)(H,53,62)(H,55,56)(H,57,58)/t26-,27-,28-,29-,30+,31+,32-,35-,36-,43-/m0/s1
InChIKey
IBYLOUOEHHNLIS-MDNHZYCNSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[(1R)-3-[4-(trifluoromethyl)phenyl]-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]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

920.46783 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.47511 287.5
[M+Na]+ 943.45705 285.0
[M-H]- 919.46055 292.3
[M+NH4]+ 938.50165 290.0
[M+K]+ 959.43099 286.2
[M+H-H2O]+ 903.46509 271.3
[M+HCOO]- 965.46603 290.2
[M+CH3COO]- 979.48168 292.5
[M+Na-2H]- 941.44250 315.4
[M]+ 920.46728 320.4
[M]- 920.46838 320.4
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.