PubChemLite - Schembl29670405 (C55H92O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C55H92O6/c1-4-7-10-13-16-19-22-24-26-27-29-31-34-36-39-42-45-48-54(57)60-51-52(61-55(58)49-46-43-40-37-32-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-33-30-28-25-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,24-26,28-29,31,36,39,52H,4-7,9-10,12-15,18,21-23,27,30,32-35,37-38,40-51H2,1-3H3/b11-8-,19-16-,20-17-,26-24-,28-25-,31-29-,39-36-/t52-/m1/s1

InChIKey

QLQPGJWRKIHRLY-KQAODNQSSA-N

Compound name

[(2R)-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-2-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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]+	849.69668	305.5
[M+Na]+	871.67862	312.8
[M-H]-	847.68212	293.5
[M+NH4]+	866.72322	314.5
[M+K]+	887.65256	318.7
[M+H-H2O]+	831.68666	306.1
[M+HCOO]-	893.68760	306.3
[M+CH3COO]-	907.70325	306.8
[M+Na-2H]-	869.66407	286.6
[M]+	848.68885	306.0
[M]-	848.68995	306.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

849.69668

305.5

[M+Na]+

871.67862

312.8

[M-H]-

847.68212

293.5

[M+NH4]+

866.72322

314.5

[M+K]+

887.65256

318.7

[M+H-H2O]+

831.68666

306.1

[M+HCOO]-

893.68760

306.3

[M+CH3COO]-

907.70325

306.8

[M+Na-2H]-

869.66407

286.6

[M]+

848.68885

306.0

[M]-

848.68995

306.0

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

Schembl29670405

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe