PubChemLite - Ceramide (lipids) (C44H85NO9)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC/C=C/C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)C(CCCCCCCCCCCCCC)O)O

InChI

InChI=1S/C44H85NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(47)36(35-53-44-42(51)41(50)40(49)39(34-46)54-44)45-43(52)38(48)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h30,32,36-42,44,46-51H,3-29,31,33-35H2,1-2H3,(H,45,52)/b32-30+

InChIKey

RHRWRRHWGAOQBC-NHQGMKOOSA-N

Compound name

2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocos-4-en-2-yl]hexadecanamide

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]+	772.62972	289.5
[M+Na]+	794.61166	289.6
[M-H]-	770.61516	280.7
[M+NH4]+	789.65626	285.2
[M+K]+	810.58560	292.8
[M+H-H2O]+	754.61970	285.8
[M+HCOO]-	816.62064	285.3
[M+CH3COO]-	830.63629	289.4
[M+Na-2H]-	792.59711	266.1
[M]+	771.62189	282.3
[M]-	771.62299	282.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

772.62972

289.5

[M+Na]+

794.61166

289.6

[M-H]-

770.61516

280.7

[M+NH4]+

789.65626

285.2

[M+K]+

810.58560

292.8

[M+H-H2O]+

754.61970

285.8

[M+HCOO]-

816.62064

285.3

[M+CH3COO]-

830.63629

289.4

[M+Na-2H]-

792.59711

266.1

[M]+

771.62189

282.3

[M]-

771.62299

282.3

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

Ceramide (lipids)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe