106-80-9 (C63H110O15)

Structural Information

Molecular Formula

SMILES

CCCCCCC(CC1C(O1)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC2C(O2)CC(CCCCCC)OC(=O)C)OC(=O)CCCCCCCC3C(O3)CC(CCCCCC)OC(=O)C)OC(=O)C

InChI

InChI=1S/C63H110O15/c1-7-10-13-25-34-51(72-48(4)64)43-58-55(76-58)37-28-19-16-22-31-40-61(67)70-46-54(75-63(69)42-33-24-18-21-30-39-57-60(78-57)45-53(74-50(6)66)36-27-15-12-9-3)47-71-62(68)41-32-23-17-20-29-38-56-59(77-56)44-52(73-49(5)65)35-26-14-11-8-2/h51-60H,7-47H2,1-6H3

InChIKey

DGIWOGQHXKIJCM-UHFFFAOYSA-N

Compound name

2,3-bis[8-[3-(2-acetyloxyoctyl)oxiran-2-yl]octanoyloxy]propyl 8-[3-(2-acetyloxyoctyl)oxiran-2-yl]octanoate

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]+	1107.791676	356.1
[M+Na]+	1129.773618	362.7
[M-H]-	1105.777124	354.7
[M+NH4]+	1124.818223	373.6
[M+K]+	1145.747558	368.9
[M+H-H2O]+	1089.781660	364.4
[M+HCOO]-	1151.782601	355.9
[M+CH3COO]-	1165.798251	313.6
[M+Na-2H]-	1127.759066	344.3
[M]+	1106.78385142	378.6
[M]-	1106.78494858	378.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1107.791676

356.1

[M+Na]+

1129.773618

362.7

[M-H]-

1105.777124

354.7

[M+NH4]+

1124.818223

373.6

[M+K]+

1145.747558

368.9

[M+H-H2O]+

1089.781660

364.4

[M+HCOO]-

1151.782601

355.9

[M+CH3COO]-

1165.798251

313.6

[M+Na-2H]-

1127.759066

344.3

[M]+

1106.78385142

378.6

[M]-

1106.78494858

378.6

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

106-80-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe