Upjohn 170t (low melting) (C42H68O12)

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)C)C)CC)C)C)C

InChI

InChI=1S/C42H68O12/c1-9-29-21-33-13-17-35(51-33)25(5)39(43)47-24(4)20-32-12-16-38(50-32)28(8)42(46)54-30(10-2)22-34-14-18-36(52-34)26(6)40(44)48-23(3)19-31-11-15-37(49-31)27(7)41(45)53-29/h23-38H,9-22H2,1-8H3

InChIKey

ZBDGIMZKOJALMU-UHFFFAOYSA-N

Compound name

5,23-diethyl-2,11,14,20,29,32-hexamethyl-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]+	765.478346	257.6
[M+Na]+	787.460288	255.6
[M-H]-	763.463794	255.4
[M+NH4]+	782.504893	257.4
[M+K]+	803.434228	264.5
[M+H-H2O]+	747.468330	248.8
[M+HCOO]-	809.469271	258.7
[M+CH3COO]-	823.484921	261.8
[M+Na-2H]-	785.445736	267.3
[M]+	764.47052142	256.7
[M]-	764.47161858	256.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.478346

257.6

[M+Na]+

787.460288

255.6

[M-H]-

763.463794

255.4

[M+NH4]+

782.504893

257.4

[M+K]+

803.434228

264.5

[M+H-H2O]+

747.468330

248.8

[M+HCOO]-

809.469271

258.7

[M+CH3COO]-

823.484921

261.8

[M+Na-2H]-

785.445736

267.3

[M]+

764.47052142

256.7

[M]-

764.47161858

256.7

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

Upjohn 170t (low melting)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe