PubChemLite - Chebi:185483 (C53H95NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC(=C(O1)CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)COP(=O)(O)OCC[N+](C)(C)C)C

InChI

InChI=1S/C53H94NO10P/c1-9-11-27-33-47-41-44(3)49(62-47)34-29-23-19-15-13-14-16-22-26-32-38-53(56)63-48(43-61-65(57,58)60-40-39-54(6,7)8)42-59-52(55)37-31-25-21-18-17-20-24-30-36-51-46(5)45(4)50(64-51)35-28-12-10-2/h41,48H,9-40,42-43H2,1-8H3/p+1

InChIKey

DWMNTCOWSROKIS-UHFFFAOYSA-O

Compound name

2-[[3-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]-2-[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyloxy]propoxy]-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]+	937.67668	306.5
[M+Na]+	959.65862	315.9
[M-H]-	935.66212	304.4
[M+NH4]+	954.70322	320.7
[M+K]+	975.63256	316.1
[M+H-H2O]+	919.66666	298.8
[M+HCOO]-	981.66760	323.1
[M+CH3COO]-	995.68325	318.9
[M+Na-2H]-	957.64407	284.7
[M]+	936.66885	310.7
[M]-	936.66995	310.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

937.67668

306.5

[M+Na]+

959.65862

315.9

[M-H]-

935.66212

304.4

[M+NH4]+

954.70322

320.7

[M+K]+

975.63256

316.1

[M+H-H2O]+

919.66666

298.8

[M+HCOO]-

981.66760

323.1

[M+CH3COO]-

995.68325

318.9

[M+Na-2H]-

957.64407

284.7

[M]+

936.66885

310.7

[M]-

936.66995

310.7

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

Chebi:185483

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe