PubChemLite - 2-[hydroxy-[(2r)-2-hydroxy-3-[(2s,7z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (C28H51NO8P)

Structural Information

Molecular Formula

SMILES

CC(CCCCC=C)CCC/C=C\C#CCC[C@@H](C(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O)OC

InChI

InChI=1S/C28H50NO8P/c1-7-8-9-15-18-25(2)19-16-13-11-10-12-14-17-20-27(34-6)28(31)35-23-26(30)24-37-38(32,33)36-22-21-29(3,4)5/h7,10-11,25-27,30H,1,8-9,13,15-24H2,2-6H3/p+1/b11-10-/t25?,26-,27+/m1/s1

InChIKey

DEHUAXGMZWQADO-AFWIEJNYSA-O

Compound name

2-[hydroxy-[(2R)-2-hydroxy-3-[(2S,7Z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropoxy]phosphoryl]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]+	561.34248	243.5
[M+Na]+	583.32442	247.2
[M-H]-	559.32792	243.9
[M+NH4]+	578.36902	250.7
[M+K]+	599.29836	244.9
[M+H-H2O]+	543.33246	231.2
[M+HCOO]-	605.33340	250.2
[M+CH3COO]-	619.34905	246.5
[M+Na-2H]-	581.30987	230.7
[M]+	560.33465	240.7
[M]-	560.33575	240.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.34248

243.5

[M+Na]+

583.32442

247.2

[M-H]-

559.32792

243.9

[M+NH4]+

578.36902

250.7

[M+K]+

599.29836

244.9

[M+H-H2O]+

543.33246

231.2

[M+HCOO]-

605.33340

250.2

[M+CH3COO]-

619.34905

246.5

[M+Na-2H]-

581.30987

230.7

[M]+

560.33465

240.7

[M]-

560.33575

240.7

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

2-[hydroxy-[(2r)-2-hydroxy-3-[(2s,7z)-2-methoxy-12-methyloctadeca-7,17-dien-5-ynoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe