PubChemLite - Ps(dime(9,3)/monome(11,3)) (C43H72NO12P)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=C(O1)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)COP(=O)(O)OCC(C(=O)O)N)C

InChI

InChI=1S/C43H72NO12P/c1-6-22-35-28-32(3)38(54-35)24-18-14-10-8-9-11-17-21-27-42(46)55-36(30-52-57(49,50)53-31-37(44)43(47)48)29-51-41(45)26-20-16-13-12-15-19-25-40-34(5)33(4)39(56-40)23-7-2/h28,36-37H,6-27,29-31,44H2,1-5H3,(H,47,48)(H,49,50)

InChIKey

VAQMLCBSNHZPCQ-UHFFFAOYSA-N

Compound name

2-amino-3-[[3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-2-[11-(3-methyl-5-propylfuran-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]+	826.48648	275.1
[M+Na]+	848.46842	286.3
[M-H]-	824.47192	277.2
[M+NH4]+	843.51302	288.1
[M+K]+	864.44236	282.7
[M+H-H2O]+	808.47646	273.0
[M+HCOO]-	870.47740	283.8
[M+CH3COO]-	884.49305	301.8
[M+Na-2H]-	846.45387	256.4
[M]+	825.47865	277.3
[M]-	825.47975	277.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

826.48648

275.1

[M+Na]+

848.46842

286.3

[M-H]-

824.47192

277.2

[M+NH4]+

843.51302

288.1

[M+K]+

864.44236

282.7

[M+H-H2O]+

808.47646

273.0

[M+HCOO]-

870.47740

283.8

[M+CH3COO]-

884.49305

301.8

[M+Na-2H]-

846.45387

256.4

[M]+

825.47865

277.3

[M]-

825.47975

277.3

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

Ps(dime(9,3)/monome(11,3))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe