PubChemLite - 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]+	709.54018	248.4
[M+Na]+	731.52212	256.3
[M-H]-	707.52562	236.8
[M+NH4]+	726.56672	254.6
[M+K]+	747.49606	254.9
[M+H-H2O]+	691.53016	279.2
[M+HCOO]-	753.53110	264.1
[M+CH3COO]-	767.54675	284.2
[M+Na-2H]-	729.50757	282.2
[M]+	708.53235	251.4
[M]-	708.53345	251.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

709.54018

248.4

[M+Na]+

731.52212

256.3

[M-H]-

707.52562

236.8

[M+NH4]+

726.56672

254.6

[M+K]+

747.49606

254.9

[M+H-H2O]+

691.53016

279.2

[M+HCOO]-

753.53110

264.1

[M+CH3COO]-

767.54675

284.2

[M+Na-2H]-

729.50757

282.2

[M]+

708.53235

251.4

[M]-

708.53345

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