PubChemLite - Chembl340020 (C22H26N2O5)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C=O)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C22H26N2O5/c1-15(2)20(24-22(28)29-14-17-6-4-3-5-7-17)21(27)23-18(13-25)12-16-8-10-19(26)11-9-16/h3-11,13,15,18,20,26H,12,14H2,1-2H3,(H,23,27)(H,24,28)/t18-,20-/m0/s1

InChIKey

SMHWTXZVZOFOFA-ICSRJNTNSA-N

Compound name

benzyl N-[(2S)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

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]+	399.19145	196.9
[M+Na]+	421.17339	197.6
[M-H]-	397.17689	200.9
[M+NH4]+	416.21799	205.4
[M+K]+	437.14733	195.6
[M+H-H2O]+	381.18143	187.5
[M+HCOO]-	443.18237	215.6
[M+CH3COO]-	457.19802	225.4
[M+Na-2H]-	419.15884	194.7
[M]+	398.18362	197.5
[M]-	398.18472	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.19145

196.9

[M+Na]+

421.17339

197.6

[M-H]-

397.17689

200.9

[M+NH4]+

416.21799

205.4

[M+K]+

437.14733

195.6

[M+H-H2O]+

381.18143

187.5

[M+HCOO]-

443.18237

215.6

[M+CH3COO]-

457.19802

225.4

[M+Na-2H]-

419.15884

194.7

[M]+

398.18362

197.5

[M]-

398.18472

197.5

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

Chembl340020

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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