CID 481055

T-boc-thr-leu-asn-pheb

Structural Information

Molecular Formula
C27H44BN5O9
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)OC(C)(C)C)(O)O
InChI
InChI=1S/C27H44BN5O9/c1-15(2)12-18(31-25(38)22(16(3)34)33-26(39)42-27(4,5)6)23(36)30-19(14-21(29)35)24(37)32-20(28(40)41)13-17-10-8-7-9-11-17/h7-11,15-16,18-20,22,34,40-41H,12-14H2,1-6H3,(H2,29,35)(H,30,36)(H,31,38)(H,32,37)(H,33,39)/t16-,18+,19+,20+,22+/m1/s1
InChIKey
PFRWGAJGJQBXLN-GCPWLZLNSA-N
Compound name
[(1R)-1-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-2-phenylethyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

593.3232 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.33048 231.0
[M+Na]+ 616.31242 225.4
[M-H]- 592.31592 229.2
[M+NH4]+ 611.35702 222.0
[M+K]+ 632.28636 225.7
[M+H-H2O]+ 576.32046 210.9
[M+HCOO]- 638.32140 190.9
[M+CH3COO]- 652.33705 269.2
[M+Na-2H]- 614.29787 265.5
[M]+ 593.32265 265.7
[M]- 593.32375 265.7
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.