PubChemLite - Ceramide eop (C66H127NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C66H127NO6/c1-3-5-7-9-11-13-15-17-31-35-39-43-47-51-55-59-65(71)73-60-56-52-48-44-40-36-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-34-38-42-46-50-54-58-64(70)67-62(61-68)66(72)63(69)57-53-49-45-41-37-16-14-12-10-8-6-4-2/h11,13,17,31,62-63,66,68-69,72H,3-10,12,14-16,18-30,32-61H2,1-2H3,(H,67,70)/b13-11-,31-17-/t62-,63+,66-/m0/s1

InChIKey

GCDXVKZXCQGDHC-BLCQCPAESA-N

Compound name

[30-oxo-30-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]triacontyl] (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]+	1030.9736	346.0
[M+Na]+	1052.9555	346.4
[M-H]-	1028.9590	327.5
[M+NH4]+	1048.0001	346.9
[M+K]+	1068.9295	359.3
[M+H-H2O]+	1012.9636	341.5
[M+HCOO]-	1074.9645	328.4
[M+CH3COO]-	1088.9802	338.3
[M+Na-2H]-	1050.9410	318.8
[M]+	1029.9658	343.7
[M]-	1029.9668	343.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1030.9736

346.0

[M+Na]+

1052.9555

346.4

[M-H]-

1028.9590

327.5

[M+NH4]+

1048.0001

346.9

[M+K]+

1068.9295

359.3

[M+H-H2O]+

1012.9636

341.5

[M+HCOO]-

1074.9645

328.4

[M+CH3COO]-

1088.9802

338.3

[M+Na-2H]-

1050.9410

318.8

[M]+

1029.9658

343.7

[M]-

1029.9668

343.7

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

Ceramide eop

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe