PubChemLite - Ps(dime(11,5)/monome(11,5)) (C49H84NO12P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C49H84NO12P/c1-6-8-22-28-41-34-38(3)44(60-41)29-24-18-14-10-13-17-21-27-33-48(52)61-42(36-58-63(55,56)59-37-43(50)49(53)54)35-57-47(51)32-26-20-16-12-11-15-19-25-31-46-40(5)39(4)45(62-46)30-23-9-7-2/h34,42-43H,6-33,35-37,50H2,1-5H3,(H,53,54)(H,55,56)

InChIKey

RMPARCFPBKUTMF-UHFFFAOYSA-N

Compound name

2-amino-3-[[3-[11-(3,4-dimethyl-5-pentylfuran-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]+	910.58038	293.6
[M+Na]+	932.56232	303.7
[M-H]-	908.56582	293.5
[M+NH4]+	927.60692	306.5
[M+K]+	948.53626	302.6
[M+H-H2O]+	892.57036	290.9
[M+HCOO]-	954.57130	299.9
[M+CH3COO]-	968.58695	316.6
[M+Na-2H]-	930.54777	272.6
[M]+	909.57255	296.8
[M]-	909.57365	296.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

910.58038

293.6

[M+Na]+

932.56232

303.7

[M-H]-

908.56582

293.5

[M+NH4]+

927.60692

306.5

[M+K]+

948.53626

302.6

[M+H-H2O]+

892.57036

290.9

[M+HCOO]-

954.57130

299.9

[M+CH3COO]-

968.58695

316.6

[M+Na-2H]-

930.54777

272.6

[M]+

909.57255

296.8

[M]-

909.57365

296.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe