PubChemLite - 213388-41-1 (C28H57O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O[C@@H]1[C@@H](C[C@H]([C@@H]([C@H]1O)O)O)O)OC

InChI

InChI=1S/C28H57O10P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36-21-23(35-2)22-37-39(33,34)38-28-25(30)20-24(29)26(31)27(28)32/h23-32H,3-22H2,1-2H3,(H,33,34)/t23-,24-,25-,26+,27-,28-/m1/s1

InChIKey

GJZGRYXGQBWBEB-AVMFAVRISA-N

Compound name

[(2R)-2-methoxy-3-octadecoxypropyl] [(1R,2R,3S,4R,6R)-2,3,4,6-tetrahydroxycyclohexyl] hydrogen phosphate

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]+	585.37624	241.4
[M+Na]+	607.35818	238.5
[M-H]-	583.36168	232.1
[M+NH4]+	602.40278	237.0
[M+K]+	623.33212	235.7
[M+H-H2O]+	567.36622	229.0
[M+HCOO]-	629.36716	250.7
[M+CH3COO]-	643.38281	250.3
[M+Na-2H]-	605.34363	219.7
[M]+	584.36841	235.7
[M]-	584.36951	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.37624

241.4

[M+Na]+

607.35818

238.5

[M-H]-

583.36168

232.1

[M+NH4]+

602.40278

237.0

[M+K]+

623.33212

235.7

[M+H-H2O]+

567.36622

229.0

[M+HCOO]-

629.36716

250.7

[M+CH3COO]-

643.38281

250.3

[M+Na-2H]-

605.34363

219.7

[M]+

584.36841

235.7

[M]-

584.36951

235.7

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

213388-41-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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