PubChemLite - Cer(t26:1(8e)/10:0(2oh[r])) (C36H71NO5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCC/C=C/CCC[C@H]([C@H]([C@H](CO)NC(=O)[C@@H](CCCCCCCC)O)O)O

InChI

InChI=1S/C36H71NO5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-27-29-33(39)35(41)32(31-38)37-36(42)34(40)30-28-25-10-8-6-4-2/h23-24,32-35,38-41H,3-22,25-31H2,1-2H3,(H,37,42)/b24-23+/t32-,33+,34+,35-/m0/s1

InChIKey

UQOBAFKCDYWGCV-XKYYIDDPSA-N

Compound name

(2R)-2-hydroxy-N-[(E,2S,3S,4R)-1,3,4-trihydroxyhexacos-8-en-2-yl]decanamide

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]+	598.54048	259.3
[M+Na]+	620.52242	262.6
[M-H]-	596.52592	249.0
[M+NH4]+	615.56702	256.4
[M+K]+	636.49636	264.5
[M+H-H2O]+	580.53046	255.8
[M+HCOO]-	642.53140	248.9
[M+CH3COO]-	656.54705	260.9
[M+Na-2H]-	618.50787	241.1
[M]+	597.53265	252.5
[M]-	597.53375	252.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.54048

259.3

[M+Na]+

620.52242

262.6

[M-H]-

596.52592

249.0

[M+NH4]+

615.56702

256.4

[M+K]+

636.49636

264.5

[M+H-H2O]+

580.53046

255.8

[M+HCOO]-

642.53140

248.9

[M+CH3COO]-

656.54705

260.9

[M+Na-2H]-

618.50787

241.1

[M]+

597.53265

252.5

[M]-

597.53375

252.5

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

Cer(t26:1(8e)/10:0(2oh[r]))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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