PubChemLite - Ps(dime(11,3)/monome(11,5)) (C47H80NO12P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=CC(=C(O1)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCC)C)C)COP(=O)(O)OCC(C(=O)O)N)C

InChI

InChI=1S/C47H80NO12P/c1-6-8-21-27-39-32-36(3)42(58-39)28-22-17-13-9-12-16-20-25-31-46(50)59-40(34-56-61(53,54)57-35-41(48)47(51)52)33-55-45(49)30-24-19-15-11-10-14-18-23-29-44-38(5)37(4)43(60-44)26-7-2/h32,40-41H,6-31,33-35,48H2,1-5H3,(H,51,52)(H,53,54)

InChIKey

RRKUINPIOUMQGR-UHFFFAOYSA-N

Compound name

2-amino-3-[[3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[11-(3-methyl-5-pentylfuran-2-yl)undecanoyloxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

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]+	882.54908	287.5
[M+Na]+	904.53102	298.0
[M-H]-	880.53452	288.2
[M+NH4]+	899.57562	300.4
[M+K]+	920.50496	296.0
[M+H-H2O]+	864.53906	285.0
[M+HCOO]-	926.54000	294.7
[M+CH3COO]-	940.55565	311.7
[M+Na-2H]-	902.51647	267.3
[M]+	881.54125	290.3
[M]-	881.54235	290.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

882.54908

287.5

[M+Na]+

904.53102

298.0

[M-H]-

880.53452

288.2

[M+NH4]+

899.57562

300.4

[M+K]+

920.50496

296.0

[M+H-H2O]+

864.53906

285.0

[M+HCOO]-

926.54000

294.7

[M+CH3COO]-

940.55565

311.7

[M+Na-2H]-

902.51647

267.3

[M]+

881.54125

290.3

[M]-

881.54235

290.3

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

Ps(dime(11,3)/monome(11,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe