CID 50899478

1194235-41-0

Structural Information

Molecular Formula
C28H34BN5O5
SMILES
B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=NC=CN=C3)(O)O
InChI
InChI=1S/C28H34BN5O5/c1-19(2)15-25(29(38)39)34-27(36)23(17-21-11-7-4-8-12-21)32-26(35)22(16-20-9-5-3-6-10-20)33-28(37)24-18-30-13-14-31-24/h3-14,18-19,22-23,25,38-39H,15-17H2,1-2H3,(H,32,35)(H,33,37)(H,34,36)/t22-,23-,25-/m0/s1
InChIKey
WXSBJLWLFBBGKF-LSQMVHIFSA-N
Compound name
[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]propanoyl]amino]butyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

531.2653 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.27258 223.1
[M+Na]+ 554.25452 228.1
[M+NH4]+ 549.29912 223.6
[M+K]+ 570.22846 226.7
[M-H]- 530.25802 224.7
[M+Na-2H]- 552.23997 227.5
[M]+ 531.26475 223.4
[M]- 531.26585 223.4
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

patents stripe