PubChemLite - N-(17z-hexacosenoyl)-ceramide (C44H85NO3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O

InChI

InChI=1S/C44H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h17-18,37,39,42-43,46-47H,3-16,19-36,38,40-41H2,1-2H3,(H,45,48)/b18-17-,39-37+/t42-,43+/m0/s1

InChIKey

RBWQERGGVBSKJY-BWFPRIDFSA-N

Compound name

(Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexacos-17-enamide

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]+	676.66023	282.8
[M+Na]+	698.64217	286.2
[M+NH4]+	693.68677	282.0
[M+K]+	714.61611	285.6
[M-H]-	674.64567	267.9
[M+Na-2H]-	696.62762	279.9
[M]+	675.65240	279.2
[M]-	675.65350	279.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

676.66023

282.8

[M+Na]+

698.64217

286.2

[M+NH4]+

693.68677

282.0

[M+K]+

714.61611

285.6

[M-H]-

674.64567

267.9

[M+Na-2H]-

696.62762

279.9

[M]+

675.65240

279.2

[M]-

675.65350

279.2

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

N-(17z-hexacosenoyl)-ceramide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe