117295-96-2 (C45H72O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(=O)OCCOC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)OCCOC(=O)CCCCCCCCCCCC

InChI

InChI=1S/C45H72O6/c1-5-7-9-11-13-15-17-19-21-23-25-43(46)50-37-35-48-41-31-27-39(28-32-41)45(3,4)40-29-33-42(34-30-40)49-36-38-51-44(47)26-24-22-20-18-16-14-12-10-8-6-2/h27-34H,5-26,35-38H2,1-4H3

InChIKey

ASFKUPXYDPESIL-UHFFFAOYSA-N

Compound name

2-[4-[2-[4-(2-tridecanoyloxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl tridecanoate

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]+	709.540176	248.4
[M+Na]+	731.522118	256.3
[M-H]-	707.525624	236.8
[M+NH4]+	726.566723	254.6
[M+K]+	747.496058	254.9
[M+H-H2O]+	691.530160	279.2
[M+HCOO]-	753.531101	264.1
[M+CH3COO]-	767.546751	284.2
[M+Na-2H]-	729.507566	282.2
[M]+	708.53235142	251.4
[M]-	708.53344858	251.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

709.540176

248.4

[M+Na]+

731.522118

256.3

[M-H]-

707.525624

236.8

[M+NH4]+

726.566723

254.6

[M+K]+

747.496058

254.9

[M+H-H2O]+

691.530160

279.2

[M+HCOO]-

753.531101

264.1

[M+CH3COO]-

767.546751

284.2

[M+Na-2H]-

729.507566

282.2

[M]+

708.53235142

251.4

[M]-

708.53344858

251.4

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

117295-96-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe