PubChemLite - Eop (t18:0/28:0/18:2)-d11 (C64H123NO6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O)O

InChI

InChI=1S/C64H123NO6/c1-3-5-7-9-11-13-15-17-29-33-37-41-45-49-53-57-63(69)71-58-54-50-46-42-38-34-31-28-26-24-22-20-18-19-21-23-25-27-30-32-36-40-44-48-52-56-62(68)65-60(59-66)64(70)61(67)55-51-47-43-39-35-16-14-12-10-8-6-4-2/h11,13,17,29,60-61,64,66-67,70H,3-10,12,14-16,18-28,30-59H2,1-2H3,(H,65,68)/b13-11-,29-17-/t60-,61+,64-/m0/s1

InChIKey

CDYCXDKFAPFZHJ-IFNYYFCUSA-N

Compound name

[28-oxo-28-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]octacosyl] (9Z,12Z)-octadeca-9,12-dienoate

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]+	1002.9423	340.8
[M+Na]+	1024.9243	341.5
[M-H]-	1000.9278	323.0
[M+NH4]+	1019.9689	341.6
[M+K]+	1040.8982	353.6
[M+H-H2O]+	984.93232	336.4
[M+HCOO]-	1046.9333	323.9
[M+CH3COO]-	1060.9489	333.7
[M+Na-2H]-	1022.9097	314.1
[M]+	1001.9345	338.1
[M]-	1001.9356	338.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1002.9423

340.8

[M+Na]+

1024.9243

341.5

[M-H]-

1000.9278

323.0

[M+NH4]+

1019.9689

341.6

[M+K]+

1040.8982

353.6

[M+H-H2O]+

984.93232

336.4

[M+HCOO]-

1046.9333

323.9

[M+CH3COO]-

1060.9489

333.7

[M+Na-2H]-

1022.9097

314.1

[M]+

1001.9345

338.1

[M]-

1001.9356

338.1

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

Eop (t18:0/28:0/18:2)-d11

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe