CID 21555287

Schembl152123

Structural Information

Molecular Formula

C₃₂H₆₆O₉

SMILES

C(CCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCO)CO

InChI

InChI=1S/C32H66O9/c33-17-1-3-19-35-21-5-7-23-37-25-9-11-27-39-29-13-15-31-41-32-16-14-30-40-28-12-10-26-38-24-8-6-22-36-20-4-2-18-34/h33-34H,1-32H2

InChIKey

RPGZMBUUQBRFFX-UHFFFAOYSA-N

Compound name

4-[4-[4-[4-[4-[4-[4-(4-hydroxybutoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 594.4707 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

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]+	595.477976	259.6
[M+Na]+	617.459918	258.7
[M-H]-	593.463424	242.7
[M+NH4]+	612.504523	256.7
[M+K]+	633.433858	257.7
[M+H-H2O]+	577.467960	257.5
[M+HCOO]-	639.468901	266.4
[M+CH3COO]-	653.484551	254.8
[M+Na-2H]-	615.445366	239.3
[M]+	594.47015142	258.4
[M]-	594.47124858	258.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe