PubChemLite - Temiverine (C24H35NO3)

Structural Information

Molecular Formula

SMILES

CCN(CC)CC#CC(C)(C)OC(=O)C(C1CCCCC1)(C2=CC=CC=C2)O

InChI

InChI=1S/C24H35NO3/c1-5-25(6-2)19-13-18-23(3,4)28-22(26)24(27,20-14-9-7-10-15-20)21-16-11-8-12-17-21/h7,9-10,14-15,21,27H,5-6,8,11-12,16-17,19H2,1-4H3

InChIKey

DMEPDNFRHUGNPT-UHFFFAOYSA-N

Compound name

[5-(diethylamino)-2-methylpent-3-yn-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate

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]+	386.26898	202.3
[M+Na]+	408.25092	204.8
[M-H]-	384.25442	204.4
[M+NH4]+	403.29552	211.4
[M+K]+	424.22486	199.7
[M+H-H2O]+	368.25896	188.4
[M+HCOO]-	430.25990	210.7
[M+CH3COO]-	444.27555	225.8
[M+Na-2H]-	406.23637	200.8
[M]+	385.26115	194.8
[M]-	385.26225	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.26898

202.3

[M+Na]+

408.25092

204.8

[M-H]-

384.25442

204.4

[M+NH4]+

403.29552

211.4

[M+K]+

424.22486

199.7

[M+H-H2O]+

368.25896

188.4

[M+HCOO]-

430.25990

210.7

[M+CH3COO]-

444.27555

225.8

[M+Na-2H]-

406.23637

200.8

[M]+

385.26115

194.8

[M]-

385.26225

194.8

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

Temiverine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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