PubChemLite - (2-cyclohex-1-enyl-ethyl)-carbamic acid (2s,5r)-5-(5-methyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-2,5-dihydro-furan-2-ylmethyl ester (C19H25N3O5)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COC(=O)NCCC3=CCCCC3

InChI

InChI=1S/C19H25N3O5/c1-13-11-22(18(24)21-17(13)23)16-8-7-15(27-16)12-26-19(25)20-10-9-14-5-3-2-4-6-14/h5,7-8,11,15-16H,2-4,6,9-10,12H2,1H3,(H,20,25)(H,21,23,24)/t15-,16+/m0/s1

InChIKey

SJJHVADPSXSNCY-JKSUJKDBSA-N

Compound name

[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl N-[2-(cyclohexen-1-yl)ethyl]carbamate

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]+	376.18668	187.9
[M+Na]+	398.16862	192.8
[M-H]-	374.17212	194.1
[M+NH4]+	393.21322	196.2
[M+K]+	414.14256	189.5
[M+H-H2O]+	358.17666	177.9
[M+HCOO]-	420.17760	204.8
[M+CH3COO]-	434.19325	215.0
[M+Na-2H]-	396.15407	187.1
[M]+	375.17885	187.5
[M]-	375.17995	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.18668

187.9

[M+Na]+

398.16862

192.8

[M-H]-

374.17212

194.1

[M+NH4]+

393.21322

196.2

[M+K]+

414.14256

189.5

[M+H-H2O]+

358.17666

177.9

[M+HCOO]-

420.17760

204.8

[M+CH3COO]-

434.19325

215.0

[M+Na-2H]-

396.15407

187.1

[M]+

375.17885

187.5

[M]-

375.17995

187.5

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

(2-cyclohex-1-enyl-ethyl)-carbamic acid (2s,5r)-5-(5-methyl-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-2,5-dihydro-furan-2-ylmethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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