PubChemLite - Ps(dime(9,3)/dime(13,5)) (C48H82NO12P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)COP(=O)(O)OCC(C(=O)O)N)C)C

InChI

InChI=1S/C48H82NO12P/c1-7-9-22-28-43-38(5)39(6)45(61-43)30-23-18-14-12-10-11-13-15-21-26-32-47(51)59-40(34-57-62(54,55)58-35-41(49)48(52)53)33-56-46(50)31-25-20-17-16-19-24-29-44-37(4)36(3)42(60-44)27-8-2/h40-41H,7-35,49H2,1-6H3,(H,52,53)(H,54,55)

InChIKey

WRDYQQIHAHUFPT-UHFFFAOYSA-N

Compound name

2-amino-3-[[2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]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]+	896.56471	291.7
[M+Na]+	918.54665	301.9
[M-H]-	894.55015	292.5
[M+NH4]+	913.59125	304.9
[M+K]+	934.52059	300.8
[M+H-H2O]+	878.55469	289.0
[M+HCOO]-	940.55563	298.6
[M+CH3COO]-	954.57128	315.6
[M+Na-2H]-	916.53210	271.1
[M]+	895.55688	294.8
[M]-	895.55798	294.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

896.56471

291.7

[M+Na]+

918.54665

301.9

[M-H]-

894.55015

292.5

[M+NH4]+

913.59125

304.9

[M+K]+

934.52059

300.8

[M+H-H2O]+

878.55469

289.0

[M+HCOO]-

940.55563

298.6

[M+CH3COO]-

954.57128

315.6

[M+Na-2H]-

916.53210

271.1

[M]+

895.55688

294.8

[M]-

895.55798

294.8

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

Ps(dime(9,3)/dime(13,5))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe