PubChemLite - 84456-40-6 (C22H31N3O6)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C(=O)N1CCN(CC1)CC2=CC=C(C=C2)OC)NC(=O)C3C(O3)C(=O)O

InChI

InChI=1S/C22H31N3O6/c1-14(2)12-17(23-20(26)18-19(31-18)22(28)29)21(27)25-10-8-24(9-11-25)13-15-4-6-16(30-3)7-5-15/h4-7,14,17-19H,8-13H2,1-3H3,(H,23,26)(H,28,29)

InChIKey

VQUCIVICATWRQT-UHFFFAOYSA-N

Compound name

3-[[1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic 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]+	434.22856	203.1
[M+Na]+	456.21050	205.7
[M-H]-	432.21400	208.6
[M+NH4]+	451.25510	202.6
[M+K]+	472.18444	203.2
[M+H-H2O]+	416.21854	193.6
[M+HCOO]-	478.21948	214.1
[M+CH3COO]-	492.23513	232.3
[M+Na-2H]-	454.19595	198.5
[M]+	433.22073	205.8
[M]-	433.22183	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.22856

203.1

[M+Na]+

456.21050

205.7

[M-H]-

432.21400

208.6

[M+NH4]+

451.25510

202.6

[M+K]+

472.18444

203.2

[M+H-H2O]+

416.21854

193.6

[M+HCOO]-

478.21948

214.1

[M+CH3COO]-

492.23513

232.3

[M+Na-2H]-

454.19595

198.5

[M]+

433.22073

205.8

[M]-

433.22183

205.8

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

84456-40-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe