PubChemLite - Bb 1101 (C21H31N3O4)

Structural Information

Molecular Formula

SMILES

CCC(C)[C@H]([C@H](CC=C)C(=O)NO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC

InChI

InChI=1S/C21H31N3O4/c1-5-10-16(19(25)24-28)18(14(3)6-2)21(27)23-17(20(26)22-4)13-15-11-8-7-9-12-15/h5,7-9,11-12,14,16-18,28H,1,6,10,13H2,2-4H3,(H,22,26)(H,23,27)(H,24,25)/t14?,16-,17-,18+/m0/s1

InChIKey

JWLGQCCDUJFFDB-ASDXVTRWSA-N

Compound name

(2S,3R)-3-butan-2-yl-N-hydroxy-N'-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-prop-2-enylbutanediamide

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]+	390.23873	199.8
[M+Na]+	412.22067	198.2
[M-H]-	388.22417	200.1
[M+NH4]+	407.26527	208.5
[M+K]+	428.19461	196.9
[M+H-H2O]+	372.22871	191.2
[M+HCOO]-	434.22965	216.6
[M+CH3COO]-	448.24530	229.5
[M+Na-2H]-	410.20612	193.8
[M]+	389.23090	198.1
[M]-	389.23200	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.23873

199.8

[M+Na]+

412.22067

198.2

[M-H]-

388.22417

200.1

[M+NH4]+

407.26527

208.5

[M+K]+

428.19461

196.9

[M+H-H2O]+

372.22871

191.2

[M+HCOO]-

434.22965

216.6

[M+CH3COO]-

448.24530

229.5

[M+Na-2H]-

410.20612

193.8

[M]+

389.23090

198.1

[M]-

389.23200

198.1

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

Bb 1101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe