PubChemLite - 5,14,23,32-tetraethyl-2,11,20,29-tetramethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone (C44H72O12)

Structural Information

Molecular Formula

SMILES

CCC1CC2CCC(O2)C(C(=O)OC(CC3CCC(O3)C(C(=O)OC(CC4CCC(O4)C(C(=O)OC(CC5CCC(O5)C(C(=O)O1)C)CC)C)CC)C)CC)C

InChI

InChI=1S/C44H72O12/c1-9-29-21-33-13-17-38(49-33)26(6)42(46)54-31(11-3)23-35-15-19-40(51-35)28(8)44(48)56-32(12-4)24-36-16-20-39(52-36)27(7)43(47)55-30(10-2)22-34-14-18-37(50-34)25(5)41(45)53-29/h25-40H,9-24H2,1-8H3

InChIKey

NKNPHSJWQZXWIX-UHFFFAOYSA-N

Compound name

5,14,23,32-tetraethyl-2,11,20,29-tetramethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone

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]+	793.50968	261.6
[M+Na]+	815.49162	259.7
[M-H]-	791.49512	259.5
[M+NH4]+	810.53622	261.5
[M+K]+	831.46556	268.4
[M+H-H2O]+	775.49966	252.8
[M+HCOO]-	837.50060	262.6
[M+CH3COO]-	851.51625	265.7
[M+Na-2H]-	813.47707	271.6
[M]+	792.50185	260.9
[M]-	792.50295	260.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

793.50968

261.6

[M+Na]+

815.49162

259.7

[M-H]-

791.49512

259.5

[M+NH4]+

810.53622

261.5

[M+K]+

831.46556

268.4

[M+H-H2O]+

775.49966

252.8

[M+HCOO]-

837.50060

262.6

[M+CH3COO]-

851.51625

265.7

[M+Na-2H]-

813.47707

271.6

[M]+

792.50185

260.9

[M]-

792.50295

260.9

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

5,14,23,32-tetraethyl-2,11,20,29-tetramethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe