PubChemLite - [acetoxy-dimethyl-[1-methyl-4-(methylamino)-4-oxo-butyl]-phenyl-dispiro[[?]]yl] acetate (C41H59NO9)

Structural Information

Molecular Formula

SMILES

CC(CCC(=O)NC)[C@H]1CCC2[C@@]1([C@H](CC3C2[C@@H](C[C@H]4[C@@]3(CCC5(C4)OOC6(CCC(CC6)C7=CC=CC=C7)OO5)C)OC(=O)C)OC(=O)C)C

InChI

InChI=1S/C41H59NO9/c1-25(12-15-36(45)42-6)31-13-14-32-37-33(23-35(39(31,32)5)47-27(3)44)38(4)20-21-41(24-30(38)22-34(37)46-26(2)43)50-48-40(49-51-41)18-16-29(17-19-40)28-10-8-7-9-11-28/h7-11,25,29-35,37H,12-24H2,1-6H3,(H,42,45)/t25?,29?,30-,31-,32?,33?,34-,35+,37?,38+,39-,40?,41?/m1/s1

InChIKey

HIRPVQSZZXLNSC-UNWHGGHUSA-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]+	710.42628	262.7
[M+Na]+	732.40822	259.2
[M-H]-	708.41172	271.0
[M+NH4]+	727.45282	265.9
[M+K]+	748.38216	262.7
[M+H-H2O]+	692.41626	252.0
[M+HCOO]-	754.41720	253.9
[M+CH3COO]-	768.43285	262.3
[M+Na-2H]-	730.39367	255.8
[M]+	709.41845	257.8
[M]-	709.41955	257.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

710.42628

262.7

[M+Na]+

732.40822

259.2

[M-H]-

708.41172

271.0

[M+NH4]+

727.45282

265.9

[M+K]+

748.38216

262.7

[M+H-H2O]+

692.41626

252.0

[M+HCOO]-

754.41720

253.9

[M+CH3COO]-

768.43285

262.3

[M+Na-2H]-

730.39367

255.8

[M]+

709.41845

257.8

[M]-

709.41955

257.8

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

[acetoxy-dimethyl-[1-methyl-4-(methylamino)-4-oxo-butyl]-phenyl-dispiro[[?]]yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe