PubChemLite - Disodium cis-9-octadecen-1-yl 6-o-carboxyphosphonyl-.alpha.-d-glucopyranoside (C25H47O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COP(=O)(C(=O)O)O)O)O)O

InChI

InChI=1S/C25H47O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-33-24-23(28)22(27)21(26)20(35-24)19-34-36(31,32)25(29)30/h9-10,20-24,26-28H,2-8,11-19H2,1H3,(H,29,30)(H,31,32)/b10-9-/t20-,21-,22+,23-,24+/m1/s1

InChIKey

ASEYYIRVLNODEQ-QWBBDZTNSA-N

Compound name

[hydroxy-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(Z)-octadec-9-enoxy]oxan-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]+	539.29798	223.8
[M+Na]+	561.27992	224.5
[M-H]-	537.28342	218.7
[M+NH4]+	556.32452	221.3
[M+K]+	577.25386	219.5
[M+H-H2O]+	521.28796	214.3
[M+HCOO]-	583.28890	240.0
[M+CH3COO]-	597.30455	240.5
[M+Na-2H]-	559.26537	205.6
[M]+	538.29015	219.0
[M]-	538.29125	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.29798

223.8

[M+Na]+

561.27992

224.5

[M-H]-

537.28342

218.7

[M+NH4]+

556.32452

221.3

[M+K]+

577.25386

219.5

[M+H-H2O]+

521.28796

214.3

[M+HCOO]-

583.28890

240.0

[M+CH3COO]-

597.30455

240.5

[M+Na-2H]-

559.26537

205.6

[M]+

538.29015

219.0

[M]-

538.29125

219.0

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

Disodium cis-9-octadecen-1-yl 6-o-carboxyphosphonyl-.alpha.-d-glucopyranoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe