PubChemLite - 634901-83-0 (C32H41NO3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)C(CCC[N+]2(CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)[O-])O

InChI

InChI=1S/C32H41NO3/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33(36)23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3

InChIKey

CFDFVVYPNXXEDN-UHFFFAOYSA-N

Compound name

1-(4-tert-butylphenyl)-4-[4-[hydroxy(diphenyl)methyl]-1-oxidopiperidin-1-ium-1-yl]butan-1-ol

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]+	488.31593	222.4
[M+Na]+	510.29787	220.9
[M-H]-	486.30137	227.2
[M+NH4]+	505.34247	226.4
[M+K]+	526.27181	209.4
[M+H-H2O]+	470.30591	215.6
[M+HCOO]-	532.30685	229.4
[M+CH3COO]-	546.32250	225.0
[M+Na-2H]-	508.28332	224.9
[M]+	487.30810	213.9
[M]-	487.30920	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.31593

222.4

[M+Na]+

510.29787

220.9

[M-H]-

486.30137

227.2

[M+NH4]+

505.34247

226.4

[M+K]+

526.27181

209.4

[M+H-H2O]+

470.30591

215.6

[M+HCOO]-

532.30685

229.4

[M+CH3COO]-

546.32250

225.0

[M+Na-2H]-

508.28332

224.9

[M]+

487.30810

213.9

[M]-

487.30920

213.9

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

634901-83-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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