CID 500548

(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-phenylphenyl)-1-(trimethyl[?]yl)propyl]carbamoyl]pyrrolidine-1-carbonyl]propyl]carbamoyl]propyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C49H69BN6O11
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)C5=CC=CC=C5)NC(=O)[C@@H]6CCCN6C(=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/C49H69BN6O11/c1-27(2)41(54-44(62)34(20-22-39(57)58)52-43(61)33(51)26-40(59)60)46(64)55-42(28(3)4)47(65)56-23-11-14-35(56)45(63)53-38(21-17-29-15-18-31(19-16-29)30-12-9-8-10-13-30)50-66-37-25-32-24-36(48(32,5)6)49(37,7)67-50/h8-10,12-13,15-16,18-19,27-28,32-38,41-42H,11,14,17,20-26,51H2,1-7H3,(H,52,61)(H,53,63)(H,54,62)(H,55,64)(H,57,58)(H,59,60)/t32-,33-,34-,35-,36+,37+,38-,41-,42-,49-/m0/s1
InChIKey
DAVZLVYISUEAQE-HOGDODMKSA-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-phenylphenyl)-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

1
References

0
Patents

928.5117 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.51898 290.5
[M+Na]+ 951.50092 288.8
[M-H]- 927.50442 295.9
[M+NH4]+ 946.54552 293.6
[M+K]+ 967.47486 290.5
[M+H-H2O]+ 911.50896 273.4
[M+HCOO]- 973.50990 293.6
[M+CH3COO]- 987.52555 295.8
[M+Na-2H]- 949.48637 318.6
[M]+ 928.51115 327.7
[M]- 928.51225 327.7
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.