PubChemLite - Bortezomib (C19H25BN4O4)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	385.20418	190.1
[M+Na]+	407.18612	189.9
[M-H]-	383.18962	190.3
[M+NH4]+	402.23072	195.6
[M+K]+	423.16006	187.8
[M+H-H2O]+	367.19416	180.0
[M+HCOO]-	429.19510	204.3
[M+CH3COO]-	443.21075	221.0
[M+Na-2H]-	405.17157	189.1
[M]+	384.19635	187.6
[M]-	384.19745	187.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.20418

190.1

[M+Na]+

407.18612

189.9

[M-H]-

383.18962

190.3

[M+NH4]+

402.23072

195.6

[M+K]+

423.16006

187.8

[M+H-H2O]+

367.19416

180.0

[M+HCOO]-

429.19510

204.3

[M+CH3COO]-

443.21075

221.0

[M+Na-2H]-

405.17157

189.1

[M]+

384.19635

187.6

[M]-

384.19745

187.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bortezomib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe