PubChemLite - Cer(d16:2(4e,6e)/22:1(13z)(2oh)) (C38H71NO4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC/C=C/C=C/[C@H]([C@H](CO)NC(=O)C(CCCCCCCCCC/C=C\CCCCCCCC)O)O

InChI

InChI=1S/C38H71NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-33-37(42)38(43)39-35(34-40)36(41)32-30-28-26-24-22-14-12-10-8-6-4-2/h16-17,26,28,30,32,35-37,40-42H,3-15,18-25,27,29,31,33-34H2,1-2H3,(H,39,43)/b17-16-,28-26+,32-30+/t35-,36+,37?/m0/s1

InChIKey

NABQFRSEPFCNMQ-YETABHKWSA-N

Compound name

(Z)-N-[(2S,3R,4E,6E)-1,3-dihydroxyhexadeca-4,6-dien-2-yl]-2-hydroxydocos-13-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]+	606.54558	260.8
[M+Na]+	628.52752	266.0
[M-H]-	604.53102	249.7
[M+NH4]+	623.57212	258.5
[M+K]+	644.50146	267.3
[M+H-H2O]+	588.53556	257.7
[M+HCOO]-	650.53650	255.5
[M+CH3COO]-	664.55215	263.7
[M+Na-2H]-	626.51297	243.3
[M]+	605.53775	254.6
[M]-	605.53885	254.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.54558

260.8

[M+Na]+

628.52752

266.0

[M-H]-

604.53102

249.7

[M+NH4]+

623.57212

258.5

[M+K]+

644.50146

267.3

[M+H-H2O]+

588.53556

257.7

[M+HCOO]-

650.53650

255.5

[M+CH3COO]-

664.55215

263.7

[M+Na-2H]-

626.51297

243.3

[M]+

605.53775

254.6

[M]-

605.53885

254.6

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

Cer(d16:2(4e,6e)/22:1(13z)(2oh))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe