PubChemLite - Cl(i-12:0/i-14:0/i-15:0/i-12:0) (C62H120O17P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C62H120O17P2/c1-52(2)38-30-22-14-10-9-11-16-26-34-42-59(64)72-48-58(79-62(67)45-37-29-21-19-25-33-41-55(7)8)51-77-81(70,71)75-47-56(63)46-74-80(68,69)76-50-57(49-73-60(65)43-35-27-20-18-24-32-40-54(5)6)78-61(66)44-36-28-17-13-12-15-23-31-39-53(3)4/h52-58,63H,9-51H2,1-8H3,(H,68,69)(H,70,71)/t56-,57+,58+/m0/s1

InChIKey

WIHRBEBLYGCZQL-FOCARYSPSA-N

Compound name

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 13-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]+	1199.8073	394.3
[M+Na]+	1221.7892	389.5
[M-H]-	1197.7927	393.3
[M+NH4]+	1216.8338	416.5
[M+K]+	1237.7632	403.8
[M+H-H2O]+	1181.7973	378.2
[M+HCOO]-	1243.7982	366.0
[M+CH3COO]-	1257.8139	348.0
[M+Na-2H]-	1219.7747	362.7
[M]+	1198.7995	413.5
[M]-	1198.8005	413.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1199.8073

394.3

[M+Na]+

1221.7892

389.5

[M-H]-

1197.7927

393.3

[M+NH4]+

1216.8338

416.5

[M+K]+

1237.7632

403.8

[M+H-H2O]+

1181.7973

378.2

[M+HCOO]-

1243.7982

366.0

[M+CH3COO]-

1257.8139

348.0

[M+Na-2H]-

1219.7747

362.7

[M]+

1198.7995

413.5

[M]-

1198.8005

413.5

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-14:0/i-15:0/i-12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe