PubChemLite - 84456-48-4 (C28H43N3O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H43N3O8/c1-17(2)14-20(29-26(32)24-25(39-24)28(34)38-16-18(3)4)27(33)31-12-10-30(11-13-31)15-19-8-9-21(35-5)23(37-7)22(19)36-6/h8-9,17-18,20,24-25H,10-16H2,1-7H3,(H,29,32)

InChIKey

MFISMQCVVOOQMP-UHFFFAOYSA-N

Compound name

2-methylpropyl 3-[[4-methyl-1-oxo-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-2-yl]carbamoyl]oxirane-2-carboxylate

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]+	550.31228	231.7
[M+Na]+	572.29422	233.1
[M-H]-	548.29772	238.1
[M+NH4]+	567.33882	227.7
[M+K]+	588.26816	232.2
[M+H-H2O]+	532.30226	222.0
[M+HCOO]-	594.30320	241.4
[M+CH3COO]-	608.31885	257.8
[M+Na-2H]-	570.27967	223.1
[M]+	549.30445	241.2
[M]-	549.30555	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.31228

231.7

[M+Na]+

572.29422

233.1

[M-H]-

548.29772

238.1

[M+NH4]+

567.33882

227.7

[M+K]+

588.26816

232.2

[M+H-H2O]+

532.30226

222.0

[M+HCOO]-

594.30320

241.4

[M+CH3COO]-

608.31885

257.8

[M+Na-2H]-

570.27967

223.1

[M]+

549.30445

241.2

[M]-

549.30555

241.2

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

84456-48-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe