CID 500551

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

Structural Information

Molecular Formula
C47H73BN6O11
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(C)(C)C)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/C47H73BN6O11/c1-25(2)38(52-41(60)31(18-20-36(55)56)50-40(59)30(49)24-37(57)58)43(62)53-39(26(3)4)44(63)54-21-11-12-32(54)42(61)51-35(19-15-27-13-16-28(17-14-27)45(5,6)7)48-64-34-23-29-22-33(46(29,8)9)47(34,10)65-48/h13-14,16-17,25-26,29-35,38-39H,11-12,15,18-24,49H2,1-10H3,(H,50,59)(H,51,61)(H,52,60)(H,53,62)(H,55,56)(H,57,58)/t29-,30-,31-,32-,33+,34+,35-,38-,39-,47-/m0/s1
InChIKey
RJVIUDPSQFFUFS-BDFCFSTQSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1R)-3-(4-tert-butylphenyl)-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

908.543 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.55028 284.3
[M+Na]+ 931.53222 281.9
[M-H]- 907.53572 289.2
[M+NH4]+ 926.57682 286.9
[M+K]+ 947.50616 283.1
[M+H-H2O]+ 891.54026 268.1
[M+HCOO]- 953.54120 287.1
[M+CH3COO]- 967.55685 289.5
[M+Na-2H]- 929.51767 312.8
[M]+ 908.54245 317.8
[M]- 908.54355 317.8
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.