PubChemLite - Ps(dime(13,5)/dime(9,5)) (C50H86NO12P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C50H86NO12P/c1-7-9-23-29-44-38(3)40(5)46(62-44)31-25-19-15-13-11-12-14-16-21-27-33-48(52)58-35-42(36-59-64(56,57)60-37-43(51)50(54)55)61-49(53)34-28-22-18-17-20-26-32-47-41(6)39(4)45(63-47)30-24-10-8-2/h42-43H,7-37,51H2,1-6H3,(H,54,55)(H,56,57)

InChIKey

BCZFECLWGPKBTI-UHFFFAOYSA-N

Compound name

2-amino-3-[[2-[9-(3,4-dimethyl-5-pentylfuran-2-yl)nonanoyloxy]-3-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]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]+	924.59603	297.7
[M+Na]+	946.57797	307.6
[M-H]-	922.58147	297.8
[M+NH4]+	941.62257	310.9
[M+K]+	962.55191	307.3
[M+H-H2O]+	906.58601	294.9
[M+HCOO]-	968.58695	303.8
[M+CH3COO]-	982.60260	320.5
[M+Na-2H]-	944.56342	276.4
[M]+	923.58820	301.2
[M]-	923.58930	301.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

924.59603

297.7

[M+Na]+

946.57797

307.6

[M-H]-

922.58147

297.8

[M+NH4]+

941.62257

310.9

[M+K]+

962.55191

307.3

[M+H-H2O]+

906.58601

294.9

[M+HCOO]-

968.58695

303.8

[M+CH3COO]-

982.60260

320.5

[M+Na-2H]-

944.56342

276.4

[M]+

923.58820

301.2

[M]-

923.58930

301.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe