PubChemLite - 185993-72-0 (C44H52O12)

Structural Information

Molecular Formula

SMILES

CCCCCOC(=O)C1=C(C=CC(=C1)OC(=O)C2=CC=C(C=C2)OCCCCCCOC(=O)C=C)OC(=O)C3=CC=C(C=C3)OCCCCCCOC(=O)C=C

InChI

InChI=1S/C44H52O12/c1-4-7-12-31-54-44(49)38-32-37(55-42(47)33-17-21-35(22-18-33)50-27-13-8-10-15-29-52-40(45)5-2)25-26-39(38)56-43(48)34-19-23-36(24-20-34)51-28-14-9-11-16-30-53-41(46)6-3/h5-6,17-26,32H,2-4,7-16,27-31H2,1H3

InChIKey

SHICTRDFWAFZJP-UHFFFAOYSA-N

Compound name

pentyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate

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]+	773.35318	245.4
[M+Na]+	795.33512	257.0
[M-H]-	771.33862	246.1
[M+NH4]+	790.37972	261.5
[M+K]+	811.30906	249.6
[M+H-H2O]+	755.34316	271.6
[M+HCOO]-	817.34410	262.9
[M+CH3COO]-	831.35975	288.8
[M+Na-2H]-	793.32057	235.0
[M]+	772.34535	248.9
[M]-	772.34645	248.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

773.35318

245.4

[M+Na]+

795.33512

257.0

[M-H]-

771.33862

246.1

[M+NH4]+

790.37972

261.5

[M+K]+

811.30906

249.6

[M+H-H2O]+

755.34316

271.6

[M+HCOO]-

817.34410

262.9

[M+CH3COO]-

831.35975

288.8

[M+Na-2H]-

793.32057

235.0

[M]+

772.34535

248.9

[M]-

772.34645

248.9

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

185993-72-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe