PubChemLite - Chembl66623 (C34H41N3O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1CC2=CC=C(C=C2)CC3=CC4=C(C=C3)OCO4)C5CCN(CC5)C(=O)C6=C(C=CC=C6C)C

InChI

InChI=1S/C34H41N3O3/c1-24-5-4-6-25(2)33(24)34(38)35-15-13-30(14-16-35)37-18-17-36(26(3)21-37)22-28-9-7-27(8-10-28)19-29-11-12-31-32(20-29)40-23-39-31/h4-12,20,26,30H,13-19,21-23H2,1-3H3/t26-/m0/s1

InChIKey

WHOCMELZNZWNHY-SANMLTNESA-N

Compound name

[4-[(3S)-4-[[4-(1,3-benzodioxol-5-ylmethyl)phenyl]methyl]-3-methylpiperazin-1-yl]piperidin-1-yl]-(2,6-dimethylphenyl)methanone

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]+	540.32208	240.2
[M+Na]+	562.30402	241.8
[M-H]-	538.30752	251.4
[M+NH4]+	557.34862	239.6
[M+K]+	578.27796	236.2
[M+H-H2O]+	522.31206	225.3
[M+HCOO]-	584.31300	245.0
[M+CH3COO]-	598.32865	243.5
[M+Na-2H]-	560.28947	230.9
[M]+	539.31425	235.0
[M]-	539.31535	235.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.32208

240.2

[M+Na]+

562.30402

241.8

[M-H]-

538.30752

251.4

[M+NH4]+

557.34862

239.6

[M+K]+

578.27796

236.2

[M+H-H2O]+

522.31206

225.3

[M+HCOO]-

584.31300

245.0

[M+CH3COO]-

598.32865

243.5

[M+Na-2H]-

560.28947

230.9

[M]+

539.31425

235.0

[M]-

539.31535

235.0

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

Chembl66623

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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