CID 500541

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

Structural Information

Molecular Formula
C43H64BFN6O11
SMILES
B1(O[C@@H]2C[C@@H]3C[C@@H]([C@@]2(O1)C)C3(C)C)[C@H](CCC4=CC(=CC=C4)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/C43H64BFN6O11/c1-22(2)35(49-38(57)28(14-16-33(52)53)47-37(56)27(46)21-34(54)55)40(59)50-36(23(3)4)41(60)51-17-9-12-29(51)39(58)48-32(15-13-24-10-8-11-26(45)18-24)44-61-31-20-25-19-30(42(25,5)6)43(31,7)62-44/h8,10-11,18,22-23,25,27-32,35-36H,9,12-17,19-21,46H2,1-7H3,(H,47,56)(H,48,58)(H,49,57)(H,50,59)(H,52,53)(H,54,55)/t25-,27-,28-,29-,30+,31+,32-,35-,36-,43-/m0/s1
InChIKey
KYPZBGGTQGARRZ-LHWUUHGHSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1R)-3-(3-fluorophenyl)-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

870.471 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.47828 280.5
[M+Na]+ 893.46022 277.4
[M-H]- 869.46372 284.7
[M+NH4]+ 888.50482 282.8
[M+K]+ 909.43416 280.0
[M+H-H2O]+ 853.46826 264.7
[M+HCOO]- 915.46920 283.2
[M+CH3COO]- 929.48485 285.6
[M+Na-2H]- 891.44567 308.3
[M]+ 870.47045 313.7
[M]- 870.47155 313.7
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.