PubChemLite - (6s)-3-(4-chlorophenyl)-1-cyclopropyl-6-[(6s)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hexahydropyrimidine-2,4-dione (C21H25ClN2O6)

Structural Information

Molecular Formula

SMILES

CC1(OC2[C@H](C(OC2O1)[C@@H]3CC(=O)N(C(=O)N3C4CC4)C5=CC=C(C=C5)Cl)OC)C

InChI

InChI=1S/C21H25ClN2O6/c1-21(2)29-18-17(27-3)16(28-19(18)30-21)14-10-15(25)24(13-6-4-11(22)5-7-13)20(26)23(14)12-8-9-12/h4-7,12,14,16-19H,8-10H2,1-3H3/t14-,16?,17-,18?,19?/m0/s1

InChIKey

YGLVRHSTCIEETP-QHPAWHGXSA-N

Compound name

(6S)-3-(4-chlorophenyl)-1-cyclopropyl-6-[(6S)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-diazinane-2,4-dione

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]+	437.14738	201.4
[M+Na]+	459.12932	211.5
[M-H]-	435.13282	214.3
[M+NH4]+	454.17392	207.2
[M+K]+	475.10326	209.6
[M+H-H2O]+	419.13736	195.6
[M+HCOO]-	481.13830	207.7
[M+CH3COO]-	495.15395	210.7
[M+Na-2H]-	457.11477	196.8
[M]+	436.13955	208.9
[M]-	436.14065	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.14738

201.4

[M+Na]+

459.12932

211.5

[M-H]-

435.13282

214.3

[M+NH4]+

454.17392

207.2

[M+K]+

475.10326

209.6

[M+H-H2O]+

419.13736

195.6

[M+HCOO]-

481.13830

207.7

[M+CH3COO]-

495.15395

210.7

[M+Na-2H]-

457.11477

196.8

[M]+

436.13955

208.9

[M]-

436.14065

208.9

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

(6s)-3-(4-chlorophenyl)-1-cyclopropyl-6-[(6s)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]hexahydropyrimidine-2,4-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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