Cl(i-12:0/i-19:0/i-20:0/a-13:0)[rac] (C73H142O17P2)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C)O

InChI

InChI=1S/C73H142O17P2/c1-9-66(8)52-44-36-30-32-40-48-56-73(78)90-69(59-83-70(75)53-45-37-27-23-19-15-11-10-13-17-21-25-33-41-49-63(2)3)62-88-92(81,82)86-58-67(74)57-85-91(79,80)87-61-68(60-84-71(76)54-46-38-31-29-35-43-51-65(6)7)89-72(77)55-47-39-28-24-20-16-12-14-18-22-26-34-42-50-64(4)5/h63-69,74H,9-62H2,1-8H3,(H,79,80)(H,81,82)/t66?,67-,68+,69+/m0/s1

InChIKey

BQEZGIIEXMOFHR-ADOBSLNNSA-N

Compound name

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(17-methyloctadecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 18-methylnonadecanoate

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]+	1353.979476	423.0
[M+Na]+	1375.961418	416.8
[M-H]-	1351.964924	418.2
[M+NH4]+	1371.006023	445.4
[M+K]+	1391.935358	435.1
[M+H-H2O]+	1335.969460	406.6
[M+HCOO]-	1397.970401	391.1
[M+CH3COO]-	1411.986051	368.1
[M+Na-2H]-	1373.946866	388.4
[M]+	1352.97165142	447.1
[M]-	1352.97274858	447.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1353.979476

423.0

[M+Na]+

1375.961418

416.8

[M-H]-

1351.964924

418.2

[M+NH4]+

1371.006023

445.4

[M+K]+

1391.935358

435.1

[M+H-H2O]+

1335.969460

406.6

[M+HCOO]-

1397.970401

391.1

[M+CH3COO]-

1411.986051

368.1

[M+Na-2H]-

1373.946866

388.4

[M]+

1352.97165142

447.1

[M]-

1352.97274858

447.1

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

Cl(i-12:0/i-19:0/i-20:0/a-13:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe