PubChemLite - 84916-57-4 (C30H46N4O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC(=O)OC(CN1CCN(CC1)C2=CC=CC=N2)CN3C(=O)C4CCCCC4C3=O

InChI

InChI=1S/C30H46N4O4/c1-2-3-4-5-6-7-8-16-28(35)38-24(23-34-29(36)25-13-9-10-14-26(25)30(34)37)22-32-18-20-33(21-19-32)27-15-11-12-17-31-27/h11-12,15,17,24-26H,2-10,13-14,16,18-23H2,1H3

InChIKey

LTCAJIRQSDBOTB-UHFFFAOYSA-N

Compound name

[1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] decanoate

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]+	527.35918	234.5
[M+Na]+	549.34112	232.2
[M-H]-	525.34462	235.8
[M+NH4]+	544.38572	235.9
[M+K]+	565.31506	226.3
[M+H-H2O]+	509.34916	220.8
[M+HCOO]-	571.35010	238.6
[M+CH3COO]-	585.36575	247.4
[M+Na-2H]-	547.32657	224.9
[M]+	526.35135	231.3
[M]-	526.35245	231.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.35918

234.5

[M+Na]+

549.34112

232.2

[M-H]-

525.34462

235.8

[M+NH4]+

544.38572

235.9

[M+K]+

565.31506

226.3

[M+H-H2O]+

509.34916

220.8

[M+HCOO]-

571.35010

238.6

[M+CH3COO]-

585.36575

247.4

[M+Na-2H]-

547.32657

224.9

[M]+

526.35135

231.3

[M]-

526.35245

231.3

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

84916-57-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe