PubChemLite - Ps(dime(9,5)/monome(11,3)) (C45H76NO12P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=C(C(=C(O1)CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCCCCCCCCCC2=C(C=C(O2)CCC)C)C)C

InChI

InChI=1S/C45H76NO12P/c1-6-8-19-26-41-35(4)36(5)42(58-41)27-21-16-13-14-17-22-28-43(47)53-31-38(32-54-59(51,52)55-33-39(46)45(49)50)57-44(48)29-23-18-12-10-9-11-15-20-25-40-34(3)30-37(56-40)24-7-2/h30,38-39H,6-29,31-33,46H2,1-5H3,(H,49,50)(H,51,52)

InChIKey

XWSKYQAQMSJPSP-UHFFFAOYSA-N

Compound name

2-amino-3-[[3-[9-(3,4-dimethyl-5-pentylfuran-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]+	854.51778	281.3
[M+Na]+	876.49972	292.2
[M-H]-	852.50322	282.7
[M+NH4]+	871.54432	294.3
[M+K]+	892.47366	289.4
[M+H-H2O]+	836.50776	279.0
[M+HCOO]-	898.50870	289.3
[M+CH3COO]-	912.52435	306.8
[M+Na-2H]-	874.48517	261.9
[M]+	853.50995	283.8
[M]-	853.51105	283.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

854.51778

281.3

[M+Na]+

876.49972

292.2

[M-H]-

852.50322

282.7

[M+NH4]+

871.54432

294.3

[M+K]+

892.47366

289.4

[M+H-H2O]+

836.50776

279.0

[M+HCOO]-

898.50870

289.3

[M+CH3COO]-

912.52435

306.8

[M+Na-2H]-

874.48517

261.9

[M]+

853.50995

283.8

[M]-

853.51105

283.8

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

Ps(dime(9,5)/monome(11,3))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe