CID 465688

[(1r)-1-[[(2s)-2-[[(2s)-2-[[(2s,3r)-2-acetamido-3-hydroxy-butanoyl]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
C30H48BN7O8
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]([C@@H](C)O)NC(=O)C)O
InChI
InChI=1S/C30H48BN7O8/c1-17(2)13-21(36-30(45)26(18(3)39)34-19(4)40)28(43)35-22(15-25(32)41)29(44)37-24(14-20-9-6-5-7-10-20)31(46)16-38-12-8-11-23(38)27(33)42/h5-7,9-10,17-18,21-24,26,39,46H,8,11-16H2,1-4H3,(H2,32,41)(H2,33,42)(H,34,40)(H,35,43)(H,36,45)(H,37,44)/t18-,21+,22+,23+,24+,26+/m1/s1
InChIKey
ULAUPAFPJCBJPQ-VXCGBPEZSA-N
Compound name
[(1R)-1-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]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

645.3657 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.37298 250.0
[M+Na]+ 668.35492 249.2
[M-H]- 644.35842 252.8
[M+NH4]+ 663.39952 252.5
[M+K]+ 684.32886 248.1
[M+H-H2O]+ 628.36296 228.1
[M+HCOO]- 690.36390 253.4
[M+CH3COO]- 704.37955 284.2
[M+Na-2H]- 666.34037 281.1
[M]+ 645.36515 287.1
[M]- 645.36625 287.1
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.