CID 387447

Bortezomib

Structural Information

Molecular Formula
C19H25BN4O4
SMILES
B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O
InChI
InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
InChIKey
GXJABQQUPOEUTA-RDJZCZTQSA-N
Compound name
[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

7488
References

12773
Patents

384.1969 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.20418 189.9
[M+Na]+ 407.18612 196.4
[M+NH4]+ 402.23072 192.4
[M+K]+ 423.16006 194.6
[M-H]- 383.18962 189.8
[M+Na-2H]- 405.17157 193.5
[M]+ 384.19635 190.0
[M]- 384.19745 190.0
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