PubChemLite - Ceramide 1 (C63H125NO6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O

InChI

InChI=1S/C63H125NO6/c1-3-5-7-9-11-13-15-17-28-32-36-40-44-48-52-56-62(68)70-57-53-49-45-41-37-33-30-27-25-23-21-19-18-20-22-24-26-29-31-35-39-43-47-51-55-61(67)64-59(58-65)63(69)60(66)54-50-46-42-38-34-16-14-12-10-8-6-4-2/h59-60,63,65-66,69H,3-58H2,1-2H3,(H,64,67)/t59-,60+,63-/m0/s1

InChIKey

MIUIRGGKIICMBP-NFOZDHADSA-N

Compound name

[27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] octadecanoate

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]+	992.95798	343.7
[M+Na]+	1014.9399	343.3
[M-H]-	990.94342	324.6
[M+NH4]+	1009.9845	344.0
[M+K]+	1030.9139	356.0
[M+H-H2O]+	974.94796	339.3
[M+HCOO]-	1036.9489	325.3
[M+CH3COO]-	1050.9646	333.0
[M+Na-2H]-	1012.9254	316.2
[M]+	991.95015	341.2
[M]-	991.95125	341.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

992.95798

343.7

[M+Na]+

1014.9399

343.3

[M-H]-

990.94342

324.6

[M+NH4]+

1009.9845

344.0

[M+K]+

1030.9139

356.0

[M+H-H2O]+

974.94796

339.3

[M+HCOO]-

1036.9489

325.3

[M+CH3COO]-

1050.9646

333.0

[M+Na-2H]-

1012.9254

316.2

[M]+

991.95015

341.2

[M]-

991.95125

341.2

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

Ceramide 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe