PubChemLite - [acetoxy-dimethyl-[1-methyl-4-oxo-4-(propylamino)butyl]-phenyl-dispiro[[?]]yl] acetate (C43H63NO9)

Structural Information

Molecular Formula

SMILES

CCCNC(=O)CCC(C)[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/C43H63NO9/c1-7-23-44-38(47)16-13-27(2)33-14-15-34-39-35(25-37(41(33,34)6)49-29(4)46)40(5)21-22-43(26-32(40)24-36(39)48-28(3)45)52-50-42(51-53-43)19-17-31(18-20-42)30-11-9-8-10-12-30/h8-12,27,31-37,39H,7,13-26H2,1-6H3,(H,44,47)/t27?,31?,32-,33-,34?,35?,36-,37+,39?,40+,41-,42?,43?/m1/s1

InChIKey

LFOPBTBXISDPGW-WYQPJQKXSA-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]+	738.45754	270.1
[M+Na]+	760.43948	265.6
[M-H]-	736.44298	277.8
[M+NH4]+	755.48408	272.0
[M+K]+	776.41342	269.0
[M+H-H2O]+	720.44752	259.1
[M+HCOO]-	782.44846	260.5
[M+CH3COO]-	796.46411	288.2
[M+Na-2H]-	758.42493	262.3
[M]+	737.44971	265.6
[M]-	737.45081	265.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

738.45754

270.1

[M+Na]+

760.43948

265.6

[M-H]-

736.44298

277.8

[M+NH4]+

755.48408

272.0

[M+K]+

776.41342

269.0

[M+H-H2O]+

720.44752

259.1

[M+HCOO]-

782.44846

260.5

[M+CH3COO]-

796.46411

288.2

[M+Na-2H]-

758.42493

262.3

[M]+

737.44971

265.6

[M]-

737.45081

265.6

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-oxo-4-(propylamino)butyl]-phenyl-dispiro[[?]]yl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe