PubChemLite - Neorex pgis (C60H116O8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C60H116O8/c1-53(2)43-37-31-25-19-13-7-10-16-22-28-34-40-46-58(62)66-50-56(61)49-65-51-57(68-60(64)48-42-36-30-24-18-12-9-15-21-27-33-39-45-55(5)6)52-67-59(63)47-41-35-29-23-17-11-8-14-20-26-32-38-44-54(3)4/h53-57,61H,7-52H2,1-6H3

InChIKey

OWRMXHRUFYLLQP-UHFFFAOYSA-N

Compound name

[3-[2,3-bis(16-methylheptadecanoyloxy)propoxy]-2-hydroxypropyl] 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]+	965.87428	335.5
[M+Na]+	987.85622	337.8
[M-H]-	963.85972	322.9
[M+NH4]+	982.90082	348.0
[M+K]+	1003.8302	351.0
[M+H-H2O]+	947.86426	336.9
[M+HCOO]-	1009.8652	317.2
[M+CH3COO]-	1023.8809	327.9
[M+Na-2H]-	985.84167	312.7
[M]+	964.86645	339.6
[M]-	964.86755	339.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

965.87428

335.5

[M+Na]+

987.85622

337.8

[M-H]-

963.85972

322.9

[M+NH4]+

982.90082

348.0

[M+K]+

1003.8302

351.0

[M+H-H2O]+

947.86426

336.9

[M+HCOO]-

1009.8652

317.2

[M+CH3COO]-

1023.8809

327.9

[M+Na-2H]-

985.84167

312.7

[M]+

964.86645

339.6

[M]-

964.86755

339.6

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

Neorex pgis

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe