PubChemLite - Cithrol pg24is (C78H150O9)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCCCC(=O)OCC(COCC(COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C78H150O9/c1-69(2)57-49-41-33-25-17-9-13-21-29-37-45-53-61-75(79)84-67-73(86-77(81)63-55-47-39-31-23-15-11-19-27-35-43-51-59-71(5)6)65-83-66-74(87-78(82)64-56-48-40-32-24-16-12-20-28-36-44-52-60-72(7)8)68-85-76(80)62-54-46-38-30-22-14-10-18-26-34-42-50-58-70(3)4/h69-74H,9-68H2,1-8H3

InChIKey

PVQZOFSIXYDDHY-UHFFFAOYSA-N

Compound name

[3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-(16-methylheptadecanoyloxy)propyl] 16-methylheptadecanoate

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]+	1232.1352	384.8
[M+Na]+	1254.1171	386.9
[M-H]-	1230.1206	371.0
[M+NH4]+	1249.1617	404.3
[M+K]+	1270.0911	407.2
[M+H-H2O]+	1214.1252	387.7
[M+HCOO]-	1276.1261	358.5
[M+CH3COO]-	1290.1418	367.8
[M+Na-2H]-	1252.1026	359.1
[M]+	1231.1274	396.5
[M]-	1231.1284	396.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1232.1352

384.8

[M+Na]+

1254.1171

386.9

[M-H]-

1230.1206

371.0

[M+NH4]+

1249.1617

404.3

[M+K]+

1270.0911

407.2

[M+H-H2O]+

1214.1252

387.7

[M+HCOO]-

1276.1261

358.5

[M+CH3COO]-

1290.1418

367.8

[M+Na-2H]-

1252.1026

359.1

[M]+

1231.1274

396.5

[M]-

1231.1284

396.5

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

Cithrol pg24is

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe