PubChemLite - Disodium eicosyl 6-o-carboxyphosphonyl-.beta.-d-galactopyranoside (C27H53O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COP(=O)(C(=O)O)O)O)O)O

InChI

InChI=1S/C27H53O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-35-26-25(30)24(29)23(28)22(37-26)21-36-38(33,34)27(31)32/h22-26,28-30H,2-21H2,1H3,(H,31,32)(H,33,34)/t22-,23+,24+,25-,26-/m1/s1

InChIKey

GCHVNPOHCCSERF-RSFKBIFASA-N

Compound name

[hydroxy-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-icosoxyoxan-2-yl]methoxy]phosphoryl]formic 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]+	569.34493	233.5
[M+Na]+	591.32687	233.2
[M-H]-	567.33037	226.7
[M+NH4]+	586.37147	230.5
[M+K]+	607.30081	229.4
[M+H-H2O]+	551.33491	223.6
[M+HCOO]-	613.33585	247.9
[M+CH3COO]-	627.35150	247.4
[M+Na-2H]-	589.31232	213.8
[M]+	568.33710	228.9
[M]-	568.33820	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.34493

233.5

[M+Na]+

591.32687

233.2

[M-H]-

567.33037

226.7

[M+NH4]+

586.37147

230.5

[M+K]+

607.30081

229.4

[M+H-H2O]+

551.33491

223.6

[M+HCOO]-

613.33585

247.9

[M+CH3COO]-

627.35150

247.4

[M+Na-2H]-

589.31232

213.8

[M]+

568.33710

228.9

[M]-

568.33820

228.9

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

Disodium eicosyl 6-o-carboxyphosphonyl-.beta.-d-galactopyranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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