PubChemLite - 182493-45-4 (C29H60N2O6P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCC)O

InChI

InChI=1S/C29H59N2O6P/c1-6-8-10-11-12-13-14-15-16-17-18-19-21-22-28(32)27(30-29(33)23-20-9-7-2)26-37-38(34,35)36-25-24-31(3,4)5/h21-22,27-28,32H,6-20,23-26H2,1-5H3,(H-,30,33,34,35)/p+1/b22-21+/t27-,28+/m0/s1

InChIKey

AHZZHULAOVWYNO-RRKDMDGFSA-O

Compound name

2-[[(E,2S,3R)-2-(hexanoylamino)-3-hydroxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

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]+	564.42618	245.4
[M+Na]+	586.40812	250.0
[M-H]-	562.41162	243.7
[M+NH4]+	581.45272	248.9
[M+K]+	602.38206	246.9
[M+H-H2O]+	546.41616	229.3
[M+HCOO]-	608.41710	251.5
[M+CH3COO]-	622.43275	252.7
[M+Na-2H]-	584.39357	228.6
[M]+	563.41835	239.0
[M]-	563.41945	239.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.42618

245.4

[M+Na]+

586.40812

250.0

[M-H]-

562.41162

243.7

[M+NH4]+

581.45272

248.9

[M+K]+

602.38206

246.9

[M+H-H2O]+

546.41616

229.3

[M+HCOO]-

608.41710

251.5

[M+CH3COO]-

622.43275

252.7

[M+Na-2H]-

584.39357

228.6

[M]+

563.41835

239.0

[M]-

563.41945

239.0

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

182493-45-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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