CID 481054

Ac-thr-leu-asn-phe[b(oh)2]

Structural Information

Molecular Formula
C24H38BN5O8
SMILES
B([C@H](CC1=CC=CC=C1)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)O
InChI
InChI=1S/C24H38BN5O8/c1-13(2)10-17(29-24(36)21(14(3)31)27-15(4)32)22(34)28-18(12-20(26)33)23(35)30-19(25(37)38)11-16-8-6-5-7-9-16/h5-9,13-14,17-19,21,31,37-38H,10-12H2,1-4H3,(H2,26,33)(H,27,32)(H,28,34)(H,29,36)(H,30,35)/t14-,17+,18+,19+,21+/m1/s1
InChIKey
RURIFKVEESCCHN-WMJIZHEVSA-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]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

535.2814 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.28868 208.4
[M+Na]+ 558.27062 223.7
[M-H]- 534.27412 224.4
[M+NH4]+ 553.31522 217.1
[M+K]+ 574.24456 216.0
[M+H-H2O]+ 518.27866 209.1
[M+HCOO]- 580.27960 188.0
[M+CH3COO]- 594.29525 259.9
[M+Na-2H]- 556.25607 261.2
[M]+ 535.28085 194.7
[M]- 535.28195 194.7
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.