PubChemLite - 152128-85-3 (C29H47NO4)

Structural Information

Molecular Formula

SMILES

CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1)OC(=O)C

InChI

InChI=1S/C29H47NO4/c1-16-12-25(33-18(3)31)29(30-15-16)17(2)26-24(34-29)14-23-21-7-6-19-13-20(32)8-10-27(19,4)22(21)9-11-28(23,26)5/h16-17,19-26,30,32H,6-15H2,1-5H3

InChIKey

HQJSCXYJQVACQR-UHFFFAOYSA-N

Compound name

(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-3'-yl) acetate

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]+	474.35778	221.1
[M+Na]+	496.33972	223.2
[M-H]-	472.34322	223.1
[M+NH4]+	491.38432	238.3
[M+K]+	512.31366	216.8
[M+H-H2O]+	456.34776	213.7
[M+HCOO]-	518.34870	216.7
[M+CH3COO]-	532.36435	224.6
[M+Na-2H]-	494.32517	212.6
[M]+	473.34995	210.7
[M]-	473.35105	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.35778

221.1

[M+Na]+

496.33972

223.2

[M-H]-

472.34322

223.1

[M+NH4]+

491.38432

238.3

[M+K]+

512.31366

216.8

[M+H-H2O]+

456.34776

213.7

[M+HCOO]-

518.34870

216.7

[M+CH3COO]-

532.36435

224.6

[M+Na-2H]-

494.32517

212.6

[M]+

473.34995

210.7

[M]-

473.35105

210.7

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

152128-85-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe