PubChemLite - Delanzomib (C21H28BN3O5)

Structural Information

Molecular Formula

SMILES

B([C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)C1=CC=CC(=N1)C2=CC=CC=C2)(O)O

InChI

InChI=1S/C21H28BN3O5/c1-13(2)12-18(22(29)30)24-21(28)19(14(3)26)25-20(27)17-11-7-10-16(23-17)15-8-5-4-6-9-15/h4-11,13-14,18-19,26,29-30H,12H2,1-3H3,(H,24,28)(H,25,27)/t14-,18+,19+/m1/s1

InChIKey

SJFBTAPEPRWNKH-CCKFTAQKSA-N

Compound name

[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(6-phenylpyridine-2-carbonyl)amino]butanoyl]amino]-3-methylbutyl]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]+	414.21948	198.0
[M+Na]+	436.20142	197.0
[M-H]-	412.20492	198.2
[M+NH4]+	431.24602	203.1
[M+K]+	452.17536	195.6
[M+H-H2O]+	396.20946	188.9
[M+HCOO]-	458.21040	210.6
[M+CH3COO]-	472.22605	226.7
[M+Na-2H]-	434.18687	193.4
[M]+	413.21165	195.2
[M]-	413.21275	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.21948

198.0

[M+Na]+

436.20142

197.0

[M-H]-

412.20492

198.2

[M+NH4]+

431.24602

203.1

[M+K]+

452.17536

195.6

[M+H-H2O]+

396.20946

188.9

[M+HCOO]-

458.21040

210.6

[M+CH3COO]-

472.22605

226.7

[M+Na-2H]-

434.18687

193.4

[M]+

413.21165

195.2

[M]-

413.21275

195.2

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

Delanzomib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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