PubChemLite - Kni-1279 (C35H37N3O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)OCC(=O)NN(CC2=CC=CC=C2)C(=O)[C@H]([C@H](CC3=CC=CC=C3)NC(=O)C4=C(C(=CC=C4)O)C)O

InChI

InChI=1S/C35H37N3O6/c1-23-12-10-13-24(2)33(23)44-22-31(40)37-38(21-27-16-8-5-9-17-27)35(43)32(41)29(20-26-14-6-4-7-15-26)36-34(42)28-18-11-19-30(39)25(28)3/h4-19,29,32,39,41H,20-22H2,1-3H3,(H,36,42)(H,37,40)/t29-,32-/m0/s1

InChIKey

ZLGGLFCORSRTDX-NYDCQLBNSA-N

Compound name

N-[(2S,3S)-4-[benzyl-[[2-(2,6-dimethylphenoxy)acetyl]amino]amino]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide

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]+	596.27553	244.8
[M+Na]+	618.25747	242.3
[M-H]-	594.26097	254.2
[M+NH4]+	613.30207	243.8
[M+K]+	634.23141	240.7
[M+H-H2O]+	578.26551	231.8
[M+HCOO]-	640.26645	261.0
[M+CH3COO]-	654.28210	267.1
[M+Na-2H]-	616.24292	239.5
[M]+	595.26770	245.4
[M]-	595.26880	245.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.27553

244.8

[M+Na]+

618.25747

242.3

[M-H]-

594.26097

254.2

[M+NH4]+

613.30207

243.8

[M+K]+

634.23141

240.7

[M+H-H2O]+

578.26551

231.8

[M+HCOO]-

640.26645

261.0

[M+CH3COO]-

654.28210

267.1

[M+Na-2H]-

616.24292

239.5

[M]+

595.26770

245.4

[M]-

595.26880

245.4

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

Kni-1279

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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