CID 60071654

Bortezomib boronic anhydride

Structural Information

Molecular Formula
C57H69B3N12O9
SMILES
B1(OB(OB(O1)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=NC=CN=C3)[C@H](CC(C)C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)C5=NC=CN=C5)[C@H](CC(C)C)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)C7=NC=CN=C7
InChI
InChI=1S/C57H69B3N12O9/c1-37(2)28-49(70-52(73)43(31-40-16-10-7-11-17-40)67-55(76)46-34-61-22-25-64-46)58-79-59(50(29-38(3)4)71-53(74)44(32-41-18-12-8-13-19-41)68-56(77)47-35-62-23-26-65-47)81-60(80-58)51(30-39(5)6)72-54(75)45(33-42-20-14-9-15-21-42)69-57(78)48-36-63-24-27-66-48/h7-27,34-39,43-45,49-51H,28-33H2,1-6H3,(H,67,76)(H,68,77)(H,69,78)(H,70,73)(H,71,74)(H,72,75)/t43-,44-,45-,49-,50-,51-/m0/s1
InChIKey
YVBHFXUJMLXLKP-INZJBPCBSA-N
Compound name
N-[(2S)-1-[[(1R)-1-[4,6-bis[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-1,3,5,2,4,6-trioxatriborinan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

1098.559 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1099.5663 306.3
[M+Na]+ 1121.5482 306.8
[M-H]- 1097.5517 307.3
[M+NH4]+ 1116.5928 308.5
[M+K]+ 1137.5222 295.3
[M+H-H2O]+ 1081.5563 282.9
[M+HCOO]- 1143.5572 308.1
[M+CH3COO]- 1157.5729 309.6
[M+Na-2H]- 1119.5337 333.5
[M]+ 1098.5585 356.5
[M]- 1098.5595 356.5
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