PubChemLite - (6s)-3-benzyl-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 (C22H28N2O6)

Structural Information

Molecular Formula

SMILES

CC1(OC2[C@H](C(OC2O1)[C@@H]3CC(=O)N(C(=O)N3C4CC4)CC5=CC=CC=C5)OC)C

InChI

InChI=1S/C22H28N2O6/c1-22(2)29-19-18(27-3)17(28-20(19)30-22)15-11-16(25)23(12-13-7-5-4-6-8-13)21(26)24(15)14-9-10-14/h4-8,14-15,17-20H,9-12H2,1-3H3/t15-,17?,18-,19?,20?/m0/s1

InChIKey

YXSGKOSOQKOFLZ-GGDKKLJYSA-N

Compound name

(6S)-3-benzyl-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]+	417.20201	198.3
[M+Na]+	439.18395	206.9
[M-H]-	415.18745	211.1
[M+NH4]+	434.22855	203.8
[M+K]+	455.15789	206.0
[M+H-H2O]+	399.19199	192.1
[M+HCOO]-	461.19293	208.9
[M+CH3COO]-	475.20858	207.5
[M+Na-2H]-	437.16940	194.4
[M]+	416.19418	203.8
[M]-	416.19528	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.20201

198.3

[M+Na]+

439.18395

206.9

[M-H]-

415.18745

211.1

[M+NH4]+

434.22855

203.8

[M+K]+

455.15789

206.0

[M+H-H2O]+

399.19199

192.1

[M+HCOO]-

461.19293

208.9

[M+CH3COO]-

475.20858

207.5

[M+Na-2H]-

437.16940

194.4

[M]+

416.19418

203.8

[M]-

416.19528

203.8

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

(6s)-3-benzyl-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

Patent stripe