PubChemLite - 84916-40-5 (C29H40N4O4)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C/C(=O)OC(CN1CCN(CC1)C2=CC=CC=N2)CN3C(=O)C4CC=CCC4C3=O

InChI

InChI=1S/C29H40N4O4/c1-2-3-4-5-6-7-15-27(34)37-23(22-33-28(35)24-12-8-9-13-25(24)29(33)36)21-31-17-19-32(20-18-31)26-14-10-11-16-30-26/h7-11,14-16,23-25H,2-6,12-13,17-22H2,1H3/b15-7+

InChIKey

ASCDFYHAOMDIQD-VIZOYTHASA-N

Compound name

[1-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl] (E)-non-2-enoate

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]+	509.31224	229.0
[M+Na]+	531.29418	228.5
[M-H]-	507.29768	231.0
[M+NH4]+	526.33878	231.2
[M+K]+	547.26812	222.0
[M+H-H2O]+	491.30222	215.6
[M+HCOO]-	553.30316	235.1
[M+CH3COO]-	567.31881	243.0
[M+Na-2H]-	529.27963	220.9
[M]+	508.30441	226.1
[M]-	508.30551	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.31224

229.0

[M+Na]+

531.29418

228.5

[M-H]-

507.29768

231.0

[M+NH4]+

526.33878

231.2

[M+K]+

547.26812

222.0

[M+H-H2O]+

491.30222

215.6

[M+HCOO]-

553.30316

235.1

[M+CH3COO]-

567.31881

243.0

[M+Na-2H]-

529.27963

220.9

[M]+

508.30441

226.1

[M]-

508.30551

226.1

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

84916-40-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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