157604-55-2 (C30H35NO6)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)(C3=CC=C(C=C3)OC)OCCN4CCC[C@@H](C4)C(=O)O

InChI

InChI=1S/C30H35NO6/c1-34-26-12-6-23(7-13-26)30(24-8-14-27(35-2)15-9-24,25-10-16-28(36-3)17-11-25)37-20-19-31-18-4-5-22(21-31)29(32)33/h6-17,22H,4-5,18-21H2,1-3H3,(H,32,33)/t22-/m0/s1

InChIKey

VDLDUZLDZBVOAS-QFIPXVFZSA-N

Compound name

(3S)-1-[2-[tris(4-methoxyphenyl)methoxy]ethyl]piperidine-3-carboxylic acid

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]+	506.253706	224.0
[M+Na]+	528.235648	225.0
[M-H]-	504.239154	232.1
[M+NH4]+	523.280253	226.7
[M+K]+	544.209588	221.4
[M+H-H2O]+	488.243690	211.1
[M+HCOO]-	550.244631	236.4
[M+CH3COO]-	564.260281	240.4
[M+Na-2H]-	526.221096	222.6
[M]+	505.24588142	225.2
[M]-	505.24697858	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.253706

224.0

[M+Na]+

528.235648

225.0

[M-H]-

504.239154

232.1

[M+NH4]+

523.280253

226.7

[M+K]+

544.209588

221.4

[M+H-H2O]+

488.243690

211.1

[M+HCOO]-

550.244631

236.4

[M+CH3COO]-

564.260281

240.4

[M+Na-2H]-

526.221096

222.6

[M]+

505.24588142

225.2

[M]-

505.24697858

225.2

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

157604-55-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe