PubChemLite - 1391052-04-2 (C34H47NO7)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)OCC(C3=CC(=C(C=C3)O)CO)O)CO)O

InChI

InChI=1S/C34H47NO7/c36-23-29-20-28(13-15-31(29)38)33(40)25-42-34-16-14-27(21-30(34)24-37)32(39)22-35-17-7-1-2-8-18-41-19-9-6-12-26-10-4-3-5-11-26/h3-5,10-11,13-16,20-21,32-33,35-40H,1-2,6-9,12,17-19,22-25H2

InChIKey

ZHRQOSRFSAZSAM-UHFFFAOYSA-N

Compound name

4-[1-hydroxy-2-[2-(hydroxymethyl)-4-[1-hydroxy-2-[6-(4-phenylbutoxy)hexylamino]ethyl]phenoxy]ethyl]-2-(hydroxymethyl)phenol

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]+	582.34255	243.1
[M+Na]+	604.32449	240.1
[M-H]-	580.32799	243.5
[M+NH4]+	599.36909	241.6
[M+K]+	620.29843	234.8
[M+H-H2O]+	564.33253	231.2
[M+HCOO]-	626.33347	254.2
[M+CH3COO]-	640.34912	251.8
[M+Na-2H]-	602.30994	237.3
[M]+	581.33472	246.4
[M]-	581.33582	246.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.34255

243.1

[M+Na]+

604.32449

240.1

[M-H]-

580.32799

243.5

[M+NH4]+

599.36909

241.6

[M+K]+

620.29843

234.8

[M+H-H2O]+

564.33253

231.2

[M+HCOO]-

626.33347

254.2

[M+CH3COO]-

640.34912

251.8

[M+Na-2H]-

602.30994

237.3

[M]+

581.33472

246.4

[M]-

581.33582

246.4

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

1391052-04-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe