PubChemLite - 1831135-46-6 (C31H40N6O5)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2CCN(CC2)C(=O)ON3C(=O)C4CN(CCN4C3=O)CC5CCN(CC5)CC6=CC=CC=C6

InChI

InChI=1S/C31H40N6O5/c1-41-27-9-7-26(8-10-27)34-16-18-35(19-17-34)31(40)42-37-29(38)28-23-33(15-20-36(28)30(37)39)22-25-11-13-32(14-12-25)21-24-5-3-2-4-6-24/h2-10,25,28H,11-23H2,1H3

InChIKey

YHRQLTHMALGXOG-UHFFFAOYSA-N

Compound name

[7-[(1-benzylpiperidin-4-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl] 4-(4-methoxyphenyl)piperazine-1-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]+	577.31328	242.1
[M+Na]+	599.29522	240.9
[M-H]-	575.29872	247.4
[M+NH4]+	594.33982	237.6
[M+K]+	615.26916	234.3
[M+H-H2O]+	559.30326	225.0
[M+HCOO]-	621.30420	241.9
[M+CH3COO]-	635.31985	242.2
[M+Na-2H]-	597.28067	232.0
[M]+	576.30545	233.4
[M]-	576.30655	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.31328

242.1

[M+Na]+

599.29522

240.9

[M-H]-

575.29872

247.4

[M+NH4]+

594.33982

237.6

[M+K]+

615.26916

234.3

[M+H-H2O]+

559.30326

225.0

[M+HCOO]-

621.30420

241.9

[M+CH3COO]-

635.31985

242.2

[M+Na-2H]-

597.28067

232.0

[M]+

576.30545

233.4

[M]-

576.30655

233.4

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

1831135-46-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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