PubChemLite - Tert-butyl 5-(benzyloxy)-2-((1-(tert-butoxycarbonyl)piperidin-4-yl)methyl)-6-hydroxypyrimidine-4-carboxylate (C27H37N3O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)C1=C(C(=O)NC(=N1)CC2CCN(CC2)C(=O)OC(C)(C)C)OCC3=CC=CC=C3

InChI

InChI=1S/C27H37N3O6/c1-26(2,3)35-24(32)21-22(34-17-19-10-8-7-9-11-19)23(31)29-20(28-21)16-18-12-14-30(15-13-18)25(33)36-27(4,5)6/h7-11,18H,12-17H2,1-6H3,(H,28,29,31)

InChIKey

KXJPEZJHMZUECG-UHFFFAOYSA-N

Compound name

tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-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]+	500.27553	222.5
[M+Na]+	522.25747	224.8
[M-H]-	498.26097	225.8
[M+NH4]+	517.30207	224.0
[M+K]+	538.23141	221.7
[M+H-H2O]+	482.26551	211.3
[M+HCOO]-	544.26645	230.2
[M+CH3COO]-	558.28210	237.9
[M+Na-2H]-	520.24292	221.3
[M]+	499.26770	224.0
[M]-	499.26880	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.27553

222.5

[M+Na]+

522.25747

224.8

[M-H]-

498.26097

225.8

[M+NH4]+

517.30207

224.0

[M+K]+

538.23141

221.7

[M+H-H2O]+

482.26551

211.3

[M+HCOO]-

544.26645

230.2

[M+CH3COO]-

558.28210

237.9

[M+Na-2H]-

520.24292

221.3

[M]+

499.26770

224.0

[M]-

499.26880

224.0

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

Tert-butyl 5-(benzyloxy)-2-((1-(tert-butoxycarbonyl)piperidin-4-yl)methyl)-6-hydroxypyrimidine-4-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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