PubChemLite - Vt3r76ojhj (C98H194O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)OCCCCCCCCC(CCCCCCCC)C(CCCCCCCC)CCCCCCCCOC(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC

InChI

InChI=1S/C98H194O4/c1-7-13-19-25-31-35-39-43-45-49-53-57-69-79-89-95(87-77-67-55-51-47-41-37-33-27-21-15-9-3)97(99)101-91-81-71-61-59-65-75-85-93(83-73-63-29-23-17-11-5)94(84-74-64-30-24-18-12-6)86-76-66-60-62-72-82-92-102-98(100)96(88-78-68-56-52-48-42-38-34-28-22-16-10-4)90-80-70-58-54-50-46-44-40-36-32-26-20-14-8-2/h93-96H,7-92H2,1-6H3

InChIKey

LIYPAOHCFSOTCK-UHFFFAOYSA-N

Compound name

[9,10-dioctyl-18-(2-tetradecyloctadecanoyloxy)octadecyl] 2-tetradecyloctadecanoate

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]+	1436.5050	419.9
[M+Na]+	1458.4869	418.7
[M-H]-	1434.4904	389.2
[M+NH4]+	1453.5315	429.5
[M+K]+	1474.4609	445.8
[M+H-H2O]+	1418.4950	418.7
[M+HCOO]-	1480.4959	396.8
[M+CH3COO]-	1494.5116	401.5
[M+Na-2H]-	1456.4724	387.7
[M]+	1435.4972	431.0
[M]-	1435.4982	431.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1436.5050

419.9

[M+Na]+

1458.4869

418.7

[M-H]-

1434.4904

389.2

[M+NH4]+

1453.5315

429.5

[M+K]+

1474.4609

445.8

[M+H-H2O]+

1418.4950

418.7

[M+HCOO]-

1480.4959

396.8

[M+CH3COO]-

1494.5116

401.5

[M+Na-2H]-

1456.4724

387.7

[M]+

1435.4972

431.0

[M]-

1435.4982

431.0

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

Vt3r76ojhj

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe