PubChemLite - 83314-78-7 (C29H33NO4)

Structural Information

Molecular Formula

SMILES

CC(C)N(CC(COC1=CC=CC2=CC=CC=C21)O)CC(COC3=CC=CC4=CC=CC=C43)O

InChI

InChI=1S/C29H33NO4/c1-21(2)30(17-24(31)19-33-28-15-7-11-22-9-3-5-13-26(22)28)18-25(32)20-34-29-16-8-12-23-10-4-6-14-27(23)29/h3-16,21,24-25,31-32H,17-20H2,1-2H3

InChIKey

MKZHJJQCUIZEDE-UHFFFAOYSA-N

Compound name

1-[(2-hydroxy-3-naphthalen-1-yloxypropyl)-propan-2-ylamino]-3-naphthalen-1-yloxypropan-2-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]+	460.24825	214.5
[M+Na]+	482.23019	227.6
[M+NH4]+	477.27479	221.5
[M+K]+	498.20413	219.4
[M-H]-	458.23369	219.8
[M+Na-2H]-	480.21564	221.3
[M]+	459.24042	217.9
[M]-	459.24152	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.24825

214.5

[M+Na]+

482.23019

227.6

[M+NH4]+

477.27479

221.5

[M+K]+

498.20413

219.4

[M-H]-

458.23369

219.8

[M+Na-2H]-

480.21564

221.3

[M]+

459.24042

217.9

[M]-

459.24152

217.9

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

83314-78-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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