PubChemLite - Ceramide 4 [inci] (C66H125NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C66H125NO6/c1-3-5-7-9-11-13-15-16-30-34-37-41-45-49-53-57-66(72)73-60-54-50-46-42-38-35-32-29-27-25-23-21-19-17-18-20-22-24-26-28-31-33-36-40-44-48-52-56-65(71)67-63(61-68)64(70)59-58-62(69)55-51-47-43-39-14-12-10-8-6-4-2/h11,13,16,30,58-59,62-64,68-70H,3-10,12,14-15,17-29,31-57,60-61H2,1-2H3,(H,67,71)/b13-11-,30-16-,59-58+/t62-,63+,64-/m1/s1

InChIKey

ZGBFGAHZKZQSLG-UMCOJZBLSA-N

Compound name

[30-oxo-30-[[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-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]+	1028.9580	343.4
[M+Na]+	1050.9399	344.3
[M-H]-	1026.9434	325.7
[M+NH4]+	1045.9845	344.5
[M+K]+	1066.9139	356.8
[M+H-H2O]+	1010.9480	338.9
[M+HCOO]-	1072.9489	326.6
[M+CH3COO]-	1086.9646	337.5
[M+Na-2H]-	1048.9254	316.7
[M]+	1027.9502	340.9
[M]-	1027.9512	340.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1028.9580

343.4

[M+Na]+

1050.9399

344.3

[M-H]-

1026.9434

325.7

[M+NH4]+

1045.9845

344.5

[M+K]+

1066.9139

356.8

[M+H-H2O]+

1010.9480

338.9

[M+HCOO]-

1072.9489

326.6

[M+CH3COO]-

1086.9646

337.5

[M+Na-2H]-

1048.9254

316.7

[M]+

1027.9502

340.9

[M]-

1027.9512

340.9

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

Ceramide 4 [inci]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe