PubChemLite - Chembl422326 (C26H36IN5O)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN(CCN1[C@@H](C)C2=CC=C(C=C2)I)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C

InChI

InChI=1S/C26H36IN5O/c1-18-16-31(14-15-32(18)21(4)22-6-8-23(27)9-7-22)26(5)10-12-30(13-11-26)25(33)24-19(2)28-17-29-20(24)3/h6-9,17-18,21H,10-16H2,1-5H3/t18-,21-/m0/s1

InChIKey

LULHPKFDNFSVFW-RXVVDRJESA-N

Compound name

(4,6-dimethylpyrimidin-5-yl)-[4-[(3S)-4-[(1S)-1-(4-iodophenyl)ethyl]-3-methylpiperazin-1-yl]-4-methylpiperidin-1-yl]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]+	562.20378	211.3
[M+Na]+	584.18572	208.1
[M-H]-	560.18922	208.2
[M+NH4]+	579.23032	210.3
[M+K]+	600.15966	207.5
[M+H-H2O]+	544.19376	193.7
[M+HCOO]-	606.19470	212.7
[M+CH3COO]-	620.21035	212.0
[M+Na-2H]-	582.17117	196.5
[M]+	561.19595	202.8
[M]-	561.19705	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.20378

211.3

[M+Na]+

584.18572

208.1

[M-H]-

560.18922

208.2

[M+NH4]+

579.23032

210.3

[M+K]+

600.15966

207.5

[M+H-H2O]+

544.19376

193.7

[M+HCOO]-

606.19470

212.7

[M+CH3COO]-

620.21035

212.0

[M+Na-2H]-

582.17117

196.5

[M]+

561.19595

202.8

[M]-

561.19705

202.8

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

Chembl422326

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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