Cer(d18:1/18:1(11z)) (C36H69NO3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCC/C=C\CCCCCC)O

InChI

InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,29,31,34-35,38-39H,3-12,14,16-28,30,32-33H2,1-2H3,(H,37,40)/b15-13-,31-29+/t34-,35+/m0/s1

InChIKey

TZXPILCYVLWMNW-MZPNUNNSSA-N

Compound name

(Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-11-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]+	564.535076	257.3
[M+Na]+	586.517018	263.3
[M-H]-	562.520524	244.4
[M+NH4]+	581.561623	254.6
[M+K]+	602.490958	263.6
[M+H-H2O]+	546.525060	254.7
[M+HCOO]-	608.526001	255.9
[M+CH3COO]-	622.541651	259.1
[M+Na-2H]-	584.502466	240.4
[M]+	563.52725142	252.4
[M]-	563.52834858	252.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.535076

257.3

[M+Na]+

586.517018

263.3

[M-H]-

562.520524

244.4

[M+NH4]+

581.561623

254.6

[M+K]+

602.490958

263.6

[M+H-H2O]+

546.525060

254.7

[M+HCOO]-

608.526001

255.9

[M+CH3COO]-

622.541651

259.1

[M+Na-2H]-

584.502466

240.4

[M]+

563.52725142

252.4

[M]-

563.52834858

252.4

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

Cer(d18:1/18:1(11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe