CID 500527

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

Structural Information

Molecular Formula
C39H65BN6O11
SMILES
B1(O[C@@H]2C[C@@H]3C[C@@H]([C@@]2(O1)C)C3(C)C)[C@H](CC(C)C)NC(=O)[C@@H]4CCCN4C(=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/C39H65BN6O11/c1-19(2)15-28(40-56-27-17-22-16-26(38(22,7)8)39(27,9)57-40)43-35(53)25-11-10-14-46(25)37(55)32(21(5)6)45-36(54)31(20(3)4)44-34(52)24(12-13-29(47)48)42-33(51)23(41)18-30(49)50/h19-28,31-32H,10-18,41H2,1-9H3,(H,42,51)(H,43,53)(H,44,52)(H,45,54)(H,47,48)(H,49,50)/t22-,23-,24-,25-,26+,27+,28-,31-,32-,39-/m0/s1
InChIKey
QFDQJGWBGDLMEH-UHOVLKCXSA-N
Compound name
(4S)-4-[[(2S)-2-amino-3-carboxypropanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S)-2-[[(1R)-3-methyl-1-[(1R,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-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

804.4804 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.48768 266.4
[M+Na]+ 827.46962 261.7
[M-H]- 803.47312 270.1
[M+NH4]+ 822.51422 268.2
[M+K]+ 843.44356 265.3
[M+H-H2O]+ 787.47766 251.7
[M+HCOO]- 849.47860 268.8
[M+CH3COO]- 863.49425 271.6
[M+Na-2H]- 825.45507 294.6
[M]+ 804.47985 297.2
[M]- 804.48095 297.2
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.