PubChemLite - 1-piperidineethanol, .alpha.-[2,2-dimethyl-5-(2-phenyl-2h-1,2,3-triazol-4-yl)-1,3-dioxolan-4-yl]-4-(phenylmethyl)- (C27H34N4O3)

Structural Information

Molecular Formula

SMILES

CC1(OC(C(O1)C(CN2CCC(CC2)CC3=CC=CC=C3)O)C4=NN(N=C4)C5=CC=CC=C5)C

InChI

InChI=1S/C27H34N4O3/c1-27(2)33-25(23-18-28-31(29-23)22-11-7-4-8-12-22)26(34-27)24(32)19-30-15-13-21(14-16-30)17-20-9-5-3-6-10-20/h3-12,18,21,24-26,32H,13-17,19H2,1-2H3

InChIKey

WJSPUCHDTVTHPP-UHFFFAOYSA-N

Compound name

2-(4-benzylpiperidin-1-yl)-1-[2,2-dimethyl-5-(2-phenyltriazol-4-yl)-1,3-dioxolan-4-yl]ethanol

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]+	463.27038	211.3
[M+Na]+	485.25232	214.4
[M-H]-	461.25582	221.0
[M+NH4]+	480.29692	215.0
[M+K]+	501.22626	210.7
[M+H-H2O]+	445.26036	198.9
[M+HCOO]-	507.26130	220.3
[M+CH3COO]-	521.27695	217.2
[M+Na-2H]-	483.23777	205.4
[M]+	462.26255	208.3
[M]-	462.26365	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.27038

211.3

[M+Na]+

485.25232

214.4

[M-H]-

461.25582

221.0

[M+NH4]+

480.29692

215.0

[M+K]+

501.22626

210.7

[M+H-H2O]+

445.26036

198.9

[M+HCOO]-

507.26130

220.3

[M+CH3COO]-

521.27695

217.2

[M+Na-2H]-

483.23777

205.4

[M]+

462.26255

208.3

[M]-

462.26365

208.3

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

1-piperidineethanol, .alpha.-[2,2-dimethyl-5-(2-phenyl-2h-1,2,3-triazol-4-yl)-1,3-dioxolan-4-yl]-4-(phenylmethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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