CID 484614

[(1r)-1-[[(2s)-2-[[(2s)-2-[[(2s)-2-acetamido-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]amino]-4-amino-4-oxo-butanoyl]amino]-2-phenyl-ethyl]-[[(2s)-2-carbamoylpyrrolidin-1-yl]methyl]borinic acid

Structural Information

Molecular Formula
C29H46BN7O8
SMILES
B(CN1CCC[C@H]1C(=O)N)([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)C)O
InChI
InChI=1S/C29H46BN7O8/c1-17(2)12-20(34-29(44)22(15-38)33-18(3)39)27(42)35-21(14-25(31)40)28(43)36-24(13-19-8-5-4-6-9-19)30(45)16-37-11-7-10-23(37)26(32)41/h4-6,8-9,17,20-24,38,45H,7,10-16H2,1-3H3,(H2,31,40)(H2,32,41)(H,33,39)(H,34,44)(H,35,42)(H,36,43)/t20-,21-,22-,23-,24-/m0/s1
InChIKey
XCUFIVMWAILAHM-LSBAASHUSA-N
Compound name
[(1R)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-2-phenylethyl]-[[(2S)-2-carbamoylpyrrolidin-1-yl]methyl]borinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

631.3501 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.35738 246.4
[M+Na]+ 654.33932 245.7
[M-H]- 630.34282 248.4
[M+NH4]+ 649.38392 248.7
[M+K]+ 670.31326 245.0
[M+H-H2O]+ 614.34736 224.7
[M+HCOO]- 676.34830 249.7
[M+CH3COO]- 690.36395 280.8
[M+Na-2H]- 652.32477 276.7
[M]+ 631.34955 281.5
[M]- 631.35065 281.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.