PubChemLite - Pc(dime(11,3)/monome(11,3)) (C47H83NO10P)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=C(O1)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCC)C)C)COP(=O)(O)OCC[N+](C)(C)C)C

InChI

InChI=1S/C47H82NO10P/c1-9-27-41-35-38(3)43(56-41)29-23-19-15-11-14-18-22-26-32-47(50)57-42(37-55-59(51,52)54-34-33-48(6,7)8)36-53-46(49)31-25-21-17-13-12-16-20-24-30-45-40(5)39(4)44(58-45)28-10-2/h35,42H,9-34,36-37H2,1-8H3/p+1

InChIKey

JTBDDPUGVKBTJB-UHFFFAOYSA-O

Compound name

2-[[3-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-2-[11-(3-methyl-5-propylfuran-2-yl)undecanoyloxy]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]+	853.58272	288.1
[M+Na]+	875.56466	298.7
[M-H]-	851.56816	288.3
[M+NH4]+	870.60926	302.4
[M+K]+	891.53860	296.3
[M+H-H2O]+	835.57270	281.0
[M+HCOO]-	897.57364	307.1
[M+CH3COO]-	911.58929	304.0
[M+Na-2H]-	873.55011	268.6
[M]+	852.57489	291.6
[M]-	852.57599	291.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

853.58272

288.1

[M+Na]+

875.56466

298.7

[M-H]-

851.56816

288.3

[M+NH4]+

870.60926

302.4

[M+K]+

891.53860

296.3

[M+H-H2O]+

835.57270

281.0

[M+HCOO]-

897.57364

307.1

[M+CH3COO]-

911.58929

304.0

[M+Na-2H]-

873.55011

268.6

[M]+

852.57489

291.6

[M]-

852.57599

291.6

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

Pc(dime(11,3)/monome(11,3))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe