PubChemLite - 850348-10-6 (C44H86N2O16P2)

Structural Information

Molecular Formula

SMILES

CCOP(=O)(C(C(C)(C)C)N(C(C)(C)C)OC(CC(C)(C)C(=O)O)C(=O)OCCCCOC(=O)C(CC(C)(C)C(=O)O)ON(C(C(C)(C)C)P(=O)(OCC)OCC)C(C)(C)C)OCC

InChI

InChI=1S/C44H86N2O16P2/c1-21-57-63(53,58-22-2)35(39(5,6)7)45(41(11,12)13)61-31(29-43(17,18)37(49)50)33(47)55-27-25-26-28-56-34(48)32(30-44(19,20)38(51)52)62-46(42(14,15)16)36(40(8,9)10)64(54,59-23-3)60-24-4/h31-32,35-36H,21-30H2,1-20H3,(H,49,50)(H,51,52)

InChIKey

KXKGMUOPRDHGAC-UHFFFAOYSA-N

Compound name

4-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-5-[4-[2-[tert-butyl-(1-diethoxyphosphoryl-2,2-dimethylpropyl)amino]oxy-4-carboxy-4-methylpentanoyl]oxybutoxy]-2,2-dimethyl-5-oxopentanoic 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]+	961.55258	310.4
[M+Na]+	983.53452	312.0
[M-H]-	959.53802	333.2
[M+NH4]+	978.57912	341.6
[M+K]+	999.50846	324.8
[M+H-H2O]+	943.54256	288.5
[M+HCOO]-	1005.5435	297.8
[M+CH3COO]-	1019.5592	319.2
[M+Na-2H]-	981.51997	292.7
[M]+	960.54475	335.0
[M]-	960.54585	335.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

961.55258

310.4

[M+Na]+

983.53452

312.0

[M-H]-

959.53802

333.2

[M+NH4]+

978.57912

341.6

[M+K]+

999.50846

324.8

[M+H-H2O]+

943.54256

288.5

[M+HCOO]-

1005.5435

297.8

[M+CH3COO]-

1019.5592

319.2

[M+Na-2H]-

981.51997

292.7

[M]+

960.54475

335.0

[M]-

960.54585

335.0

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

850348-10-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe