CID 500538

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

Structural Information

Molecular Formula
C45H69BN6O11
SMILES
B1(O[C@@H]2C[C@@H]3C[C@@H]([C@@]2(O1)C)C3(C)C)[C@H](CCC4=C(C=C(C=C4)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/C45H69BN6O11/c1-23(2)37(50-40(58)30(15-17-35(53)54)48-39(57)29(47)22-36(55)56)42(60)51-38(24(3)4)43(61)52-18-10-11-31(52)41(59)49-34(16-14-27-13-12-25(5)19-26(27)6)46-62-33-21-28-20-32(44(28,7)8)45(33,9)63-46/h12-13,19,23-24,28-34,37-38H,10-11,14-18,20-22,47H2,1-9H3,(H,48,57)(H,49,59)(H,50,58)(H,51,60)(H,53,54)(H,55,56)/t28-,29-,30-,31-,32+,33+,34-,37-,38-,45-/m0/s1
InChIKey
GBFKURPVVGQSGU-YCGWBJROSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(1R)-3-(2,4-dimethylphenyl)-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

880.5117 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.51898 283.2
[M+Na]+ 903.50092 280.5
[M-H]- 879.50442 287.8
[M+NH4]+ 898.54552 285.7
[M+K]+ 919.47486 282.5
[M+H-H2O]+ 863.50896 267.8
[M+HCOO]- 925.50990 286.0
[M+CH3COO]- 939.52555 288.4
[M+Na-2H]- 901.48637 311.7
[M]+ 880.51115 316.9
[M]- 880.51225 316.9
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.