PubChemLite - Cl(a-13:0/i-14:0/a-15:0/i-12:0)[rac] (C63H122O17P2)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)C)O)OC(=O)CCCCCCCCC(C)C

InChI

InChI=1S/C63H122O17P2/c1-9-55(7)41-33-25-16-12-14-17-27-35-43-60(65)73-49-59(80-63(68)46-38-30-21-19-24-32-40-54(5)6)52-78-82(71,72)76-48-57(64)47-75-81(69,70)77-51-58(50-74-61(66)44-36-28-22-20-26-34-42-56(8)10-2)79-62(67)45-37-29-18-13-11-15-23-31-39-53(3)4/h53-59,64H,9-52H2,1-8H3,(H,69,70)(H,71,72)/t55?,56?,57-,58+,59+/m0/s1

InChIKey

PAXBNFNONXKXDB-XASLPHOLSA-N

Compound name

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-3-(10-methyldodecanoyloxy)-2-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 12-methyltetradecanoate

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]+	1213.8230	397.0
[M+Na]+	1235.8049	392.1
[M-H]-	1211.8084	395.7
[M+NH4]+	1230.8495	419.2
[M+K]+	1251.7789	406.7
[M+H-H2O]+	1195.8130	380.9
[M+HCOO]-	1257.8139	368.4
[M+CH3COO]-	1271.8296	349.9
[M+Na-2H]-	1233.7904	365.1
[M]+	1212.8152	416.7
[M]-	1212.8162	416.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1213.8230

397.0

[M+Na]+

1235.8049

392.1

[M-H]-

1211.8084

395.7

[M+NH4]+

1230.8495

419.2

[M+K]+

1251.7789

406.7

[M+H-H2O]+

1195.8130

380.9

[M+HCOO]-

1257.8139

368.4

[M+CH3COO]-

1271.8296

349.9

[M+Na-2H]-

1233.7904

365.1

[M]+

1212.8152

416.7

[M]-

1212.8162

416.7

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

Cl(a-13:0/i-14:0/a-15:0/i-12:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe