Schembl31314442 (C41H82O13P2)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C41H82O13P2/c1-5-37(4)29-25-21-18-19-22-26-30-40(43)50-34-39(35-53-56(48,49)52-33-38(42)32-51-55(45,46)47)54-41(44)31-27-23-17-15-13-11-9-7-6-8-10-12-14-16-20-24-28-36(2)3/h36-39,42H,5-35H2,1-4H3,(H,48,49)(H2,45,46,47)/t37?,38-,39+/m0/s1

InChIKey

DCKQQIZXIWWGDK-CIEWJMJXSA-N

Compound name

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 20-methylhenicosanoate

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]+	845.530376	304.4
[M+Na]+	867.512318	300.3
[M-H]-	843.515824	300.1
[M+NH4]+	862.556923	313.6
[M+K]+	883.486258	305.6
[M+H-H2O]+	827.520360	285.4
[M+HCOO]-	889.521301	293.9
[M+CH3COO]-	903.536951	295.6
[M+Na-2H]-	865.497766	277.7
[M]+	844.52255142	307.1
[M]-	844.52364858	307.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

845.530376

304.4

[M+Na]+

867.512318

300.3

[M-H]-

843.515824

300.1

[M+NH4]+

862.556923

313.6

[M+K]+

883.486258

305.6

[M+H-H2O]+

827.520360

285.4

[M+HCOO]-

889.521301

293.9

[M+CH3COO]-

903.536951

295.6

[M+Na-2H]-

865.497766

277.7

[M]+

844.52255142

307.1

[M]-

844.52364858

307.1

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

Schembl31314442

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe