PubChemLite - [acetoxy-(4-amino-1-methyl-4-oxo-butyl)-dimethyl-phenyl-dispiro[[?]]yl] acetate (C40H57NO9)

Structural Information

Molecular Formula

SMILES

CC(CCC(=O)N)[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/C40H57NO9/c1-24(11-14-35(41)44)30-12-13-31-36-32(22-34(38(30,31)5)46-26(3)43)37(4)19-20-40(23-29(37)21-33(36)45-25(2)42)49-47-39(48-50-40)17-15-28(16-18-39)27-9-7-6-8-10-27/h6-10,24,28-34,36H,11-23H2,1-5H3,(H2,41,44)/t24?,28?,29-,30-,31?,32?,33-,34+,36?,37+,38-,39?,40?/m1/s1

InChIKey

IBMOZUOBDBPFJW-FLAHJXLNSA-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]+	696.41058	260.6
[M+Na]+	718.39252	257.5
[M-H]-	694.39602	268.6
[M+NH4]+	713.43712	264.0
[M+K]+	734.36646	260.9
[M+H-H2O]+	678.40056	250.1
[M+HCOO]-	740.40150	251.5
[M+CH3COO]-	754.41715	260.3
[M+Na-2H]-	716.37797	253.2
[M]+	695.40275	254.8
[M]-	695.40385	254.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

696.41058

260.6

[M+Na]+

718.39252

257.5

[M-H]-

694.39602

268.6

[M+NH4]+

713.43712

264.0

[M+K]+

734.36646

260.9

[M+H-H2O]+

678.40056

250.1

[M+HCOO]-

740.40150

251.5

[M+CH3COO]-

754.41715

260.3

[M+Na-2H]-

716.37797

253.2

[M]+

695.40275

254.8

[M]-

695.40385

254.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe