CID 500550

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

Structural Information

Molecular Formula
C49H75BN6O11
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)C5CCCCC5)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/C49H75BN6O11/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/h15-16,18-19,27-28,30,32-38,41-42H,8-14,17,20-26,51H2,1-7H3,(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
BIOAIESFQROFGZ-HOGDODMKSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1R)-3-(4-cyclohexylphenyl)-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

934.5587 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.56598 294.7
[M+Na]+ 957.54792 291.2
[M-H]- 933.55142 298.6
[M+NH4]+ 952.59252 296.7
[M+K]+ 973.52186 294.3
[M+H-H2O]+ 917.55596 277.4
[M+HCOO]- 979.55690 296.7
[M+CH3COO]- 993.57255 298.8
[M+Na-2H]- 955.53337 322.7
[M]+ 934.55815 327.2
[M]- 934.55925 327.2
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.