PubChemLite - Tr62n75rcu (C52H104O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCC(C)CC(CCC(CC)CC(C)C(CC)CC(C)CCCC(C)CCCCCC)C(C)C

InChI

InChI=1S/C52H104O2/c1-11-15-17-19-20-21-22-23-24-25-26-27-28-29-31-36-52(53)54-40-39-47(9)42-51(44(5)6)38-37-49(13-3)43-48(10)50(14-4)41-46(8)35-32-34-45(7)33-30-18-16-12-2/h44-51H,11-43H2,1-10H3

InChIKey

SAXKQSWQZQNNKE-UHFFFAOYSA-N

Compound name

(8,11-diethyl-3,10,13,17-tetramethyl-5-propan-2-yltricosyl) octadecanoate

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]+	761.81093	297.2
[M+Na]+	783.79287	304.2
[M-H]-	759.79637	284.3
[M+NH4]+	778.83747	308.4
[M+K]+	799.76681	316.2
[M+H-H2O]+	743.80091	300.1
[M+HCOO]-	805.80185	280.0
[M+CH3COO]-	819.81750	305.9
[M+Na-2H]-	781.77832	280.5
[M]+	760.80310	299.1
[M]-	760.80420	299.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

761.81093

297.2

[M+Na]+

783.79287

304.2

[M-H]-

759.79637

284.3

[M+NH4]+

778.83747

308.4

[M+K]+

799.76681

316.2

[M+H-H2O]+

743.80091

300.1

[M+HCOO]-

805.80185

280.0

[M+CH3COO]-

819.81750

305.9

[M+Na-2H]-

781.77832

280.5

[M]+

760.80310

299.1

[M]-

760.80420

299.1

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

Tr62n75rcu

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe