PubChemLite - Chebi:185491 (C47H82NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCC1=C(C(=C(O1)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCC)C)C)COP(=O)(O)OCCN)C)C

InChI

InChI=1S/C47H82NO10P/c1-7-9-22-28-43-39(5)40(6)45(58-43)30-24-19-15-11-13-17-21-26-32-47(50)56-41(36-55-59(51,52)54-34-33-48)35-53-46(49)31-25-20-16-12-10-14-18-23-29-44-38(4)37(3)42(57-44)27-8-2/h41H,7-36,48H2,1-6H3,(H,51,52)/t41-/m1/s1

InChIKey

MBBDWNLBOHLHQW-VQJSHJPSSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[11-(3,4-dimethyl-5-pentylfuran-2-yl)undecanoyloxy]propyl] 11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoate

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]+	852.57488	287.5
[M+Na]+	874.55682	298.4
[M-H]-	850.56032	284.4
[M+NH4]+	869.60142	298.2
[M+K]+	890.53076	296.3
[M+H-H2O]+	834.56486	284.6
[M+HCOO]-	896.56580	300.8
[M+CH3COO]-	910.58145	310.6
[M+Na-2H]-	872.54227	266.8
[M]+	851.56705	289.3
[M]-	851.56815	289.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

852.57488

287.5

[M+Na]+

874.55682

298.4

[M-H]-

850.56032

284.4

[M+NH4]+

869.60142

298.2

[M+K]+

890.53076

296.3

[M+H-H2O]+

834.56486

284.6

[M+HCOO]-

896.56580

300.8

[M+CH3COO]-

910.58145

310.6

[M+Na-2H]-

872.54227

266.8

[M]+

851.56705

289.3

[M]-

851.56815

289.3

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

Chebi:185491

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe