PubChemLite - 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]+	845.53038	304.4
[M+Na]+	867.51232	300.3
[M-H]-	843.51582	300.1
[M+NH4]+	862.55692	313.6
[M+K]+	883.48626	305.6
[M+H-H2O]+	827.52036	285.4
[M+HCOO]-	889.52130	293.9
[M+CH3COO]-	903.53695	295.6
[M+Na-2H]-	865.49777	277.7
[M]+	844.52255	307.1
[M]-	844.52365	307.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

845.53038

304.4

[M+Na]+

867.51232

300.3

[M-H]-

843.51582

300.1

[M+NH4]+

862.55692

313.6

[M+K]+

883.48626

305.6

[M+H-H2O]+

827.52036

285.4

[M+HCOO]-

889.52130

293.9

[M+CH3COO]-

903.53695

295.6

[M+Na-2H]-

865.49777

277.7

[M]+

844.52255

307.1

[M]-

844.52365

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