PubChemLite - N-{(1s,2r)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide (C24H27N3O5)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@@H](C(=O)NO)NC(=O)C1=CC=C(C=C1)C#CC2=CC=C(C=C2)CN3CCOCC3)O

InChI

InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1

InChIKey

FQYBTYFKOHPWQT-VGSWGCGISA-N

Compound name

N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide

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]+	438.20235	209.7
[M+Na]+	460.18429	211.8
[M-H]-	436.18779	210.9
[M+NH4]+	455.22889	211.8
[M+K]+	476.15823	206.6
[M+H-H2O]+	420.19233	193.1
[M+HCOO]-	482.19327	216.5
[M+CH3COO]-	496.20892	231.7
[M+Na-2H]-	458.16974	205.8
[M]+	437.19452	198.9
[M]-	437.19562	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.20235

209.7

[M+Na]+

460.18429

211.8

[M-H]-

436.18779

210.9

[M+NH4]+

455.22889

211.8

[M+K]+

476.15823

206.6

[M+H-H2O]+

420.19233

193.1

[M+HCOO]-

482.19327

216.5

[M+CH3COO]-

496.20892

231.7

[M+Na-2H]-

458.16974

205.8

[M]+

437.19452

198.9

[M]-

437.19562

198.9

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

N-{(1s,2r)-2-hydroxy-1-[(hydroxyamino)carbonyl]propyl}-4-{[4-(morpholin-4-ylmethyl)phenyl]ethynyl}benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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