PubChemLite - 158983-53-0 (C26H52NO6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)O)NC(=O)CCCCCCC)O

InChI

InChI=1S/C26H52NO6P/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(28)24(23-33-34(30,31)32)27-26(29)22-20-17-8-6-4-2/h19,21,24-25,28H,3-18,20,22-23H2,1-2H3,(H,27,29)(H2,30,31,32)/b21-19+/t24-,25+/m0/s1

InChIKey

VSSNYUXSRXINIP-WRBRXSDHSA-N

Compound name

[(E,2S,3R)-3-hydroxy-2-(octanoylamino)octadec-4-enyl] dihydrogen 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]+	506.36048	228.1
[M+Na]+	528.34242	231.9
[M-H]-	504.34592	221.8
[M+NH4]+	523.38702	227.4
[M+K]+	544.31636	228.7
[M+H-H2O]+	488.35046	217.3
[M+HCOO]-	550.35140	230.1
[M+CH3COO]-	564.36705	242.0
[M+Na-2H]-	526.32787	211.6
[M]+	505.35265	221.8
[M]-	505.35375	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.36048

228.1

[M+Na]+

528.34242

231.9

[M-H]-

504.34592

221.8

[M+NH4]+

523.38702

227.4

[M+K]+

544.31636

228.7

[M+H-H2O]+

488.35046

217.3

[M+HCOO]-

550.35140

230.1

[M+CH3COO]-

564.36705

242.0

[M+Na-2H]-

526.32787

211.6

[M]+

505.35265

221.8

[M]-

505.35375

221.8

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

158983-53-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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