PubChemLite - [(4-amino-1-methyl-4-oxo-butyl)-trimethyl-dispiro[[?]]yl] acetate (C33H53NO7)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CC1)OOC3(CC[C@@]4(C5CC[C@@]6([C@H](CCC6C5[C@@H](CC4C3)OC(=O)C)C(C)CCC(=O)N)C)C)OO2

InChI

InChI=1S/C33H53NO7/c1-20-10-14-32(15-11-20)38-40-33(41-39-32)17-16-30(4)23(19-33)18-27(37-22(3)35)29-25-8-7-24(21(2)6-9-28(34)36)31(25,5)13-12-26(29)30/h20-21,23-27,29H,6-19H2,1-5H3,(H2,34,36)/t20?,21?,23?,24-,25?,26?,27-,29?,30+,31-,32?,33?/m1/s1

InChIKey

JLJNHXHICRUBQC-WVYHKUOYSA-N

Compound name

None

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]+	576.38948	237.7
[M+Na]+	598.37142	236.4
[M-H]-	574.37492	243.7
[M+NH4]+	593.41602	247.0
[M+K]+	614.34536	237.9
[M+H-H2O]+	558.37946	229.3
[M+HCOO]-	620.38040	230.4
[M+CH3COO]-	634.39605	239.6
[M+Na-2H]-	596.35687	232.3
[M]+	575.38165	230.4
[M]-	575.38275	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.38948

237.7

[M+Na]+

598.37142

236.4

[M-H]-

574.37492

243.7

[M+NH4]+

593.41602

247.0

[M+K]+

614.34536

237.9

[M+H-H2O]+

558.37946

229.3

[M+HCOO]-

620.38040

230.4

[M+CH3COO]-

634.39605

239.6

[M+Na-2H]-

596.35687

232.3

[M]+

575.38165

230.4

[M]-

575.38275

230.4

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

[(4-amino-1-methyl-4-oxo-butyl)-trimethyl-dispiro[[?]]yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe