PubChemLite - [(1s)-1-methyl-6-(methyl[?]yl)hexyl] 3-oxobutanoate (C21H36N3O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2CC[C@@H]3[N+]2=C(N1)N[C@@H](C3)CCCCC[C@H](C)OC(=O)CC(=O)C

InChI

InChI=1S/C21H35N3O3/c1-14-11-18-9-10-19-13-17(23-21(22-14)24(18)19)8-6-4-5-7-16(3)27-20(26)12-15(2)25/h14,16-19H,4-13H2,1-3H3,(H,22,23)/p+1/t14-,16-,17+,18+,19-/m0/s1

InChIKey

PHRQNMKILBKKIK-NLNMYJFZSA-O

Compound name

[(2S)-7-[(1R,4S,6R,10S)-10-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-en-6-yl]heptan-2-yl] 3-oxobutanoate

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]+	379.28295	199.1
[M+Na]+	401.26489	199.6
[M-H]-	377.26839	194.8
[M+NH4]+	396.30949	208.9
[M+K]+	417.23883	189.4
[M+H-H2O]+	361.27293	193.2
[M+HCOO]-	423.27387	203.2
[M+CH3COO]-	437.28952	211.1
[M+Na-2H]-	399.25034	196.3
[M]+	378.27512	194.6
[M]-	378.27622	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

379.28295

199.1

[M+Na]+

401.26489

199.6

[M-H]-

377.26839

194.8

[M+NH4]+

396.30949

208.9

[M+K]+

417.23883

189.4

[M+H-H2O]+

361.27293

193.2

[M+HCOO]-

423.27387

203.2

[M+CH3COO]-

437.28952

211.1

[M+Na-2H]-

399.25034

196.3

[M]+

378.27512

194.6

[M]-

378.27622

194.6

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

[(1s)-1-methyl-6-(methyl[?]yl)hexyl] 3-oxobutanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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