PubChemLite - 1355682-89-1 (C26H50O7)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O

InChI

InChI=1S/C26H50O7/c1-21-23(28)20-24(29)26(33-21)32-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-22(27)19-25(30)31/h21-24,26-29H,2-20H2,1H3,(H,30,31)/t21-,22+,23+,24+,26+/m0/s1

InChIKey

GQQORDYSENBKGT-VIMOMQNVSA-N

Compound name

(3R)-20-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxyicosanoic acid

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]+	475.36293	224.0
[M+Na]+	497.34487	221.1
[M-H]-	473.34837	219.1
[M+NH4]+	492.38947	227.7
[M+K]+	513.31881	218.1
[M+H-H2O]+	457.35291	215.8
[M+HCOO]-	519.35385	231.1
[M+CH3COO]-	533.36950	232.6
[M+Na-2H]-	495.33032	215.8
[M]+	474.35510	228.3
[M]-	474.35620	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.36293

224.0

[M+Na]+

497.34487

221.1

[M-H]-

473.34837

219.1

[M+NH4]+

492.38947

227.7

[M+K]+

513.31881

218.1

[M+H-H2O]+

457.35291

215.8

[M+HCOO]-

519.35385

231.1

[M+CH3COO]-

533.36950

232.6

[M+Na-2H]-

495.33032

215.8

[M]+

474.35510

228.3

[M]-

474.35620

228.3

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

1355682-89-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe