PubChemLite - Chebi:62586 (C84H164O4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)O)C(=O)O

InChI

InChI=1S/C84H164O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-32-38-44-50-56-62-68-74-81(84(87)88)83(86)76-70-64-58-52-46-40-34-37-43-49-55-61-67-73-80-77-79(80)72-66-60-54-48-42-36-31-28-29-33-39-45-51-57-63-69-75-82(85)78(3)71-65-59-53-47-41-35-30-21-19-17-15-13-11-9-7-5-2/h78-81,83,86H,4-77H2,1-3H3,(H,87,88)/t78?,79-,80+,81+,83+/m0/s1

InChIKey

YVKMSRXZEVQXKZ-KDCFMQBJSA-N

Compound name

(2R)-2-[(1R)-1-hydroxy-16-[(1R,2S)-2-(20-methyl-19-oxooctatriacontyl)cyclopropyl]hexadecyl]hexacosanoic acid

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]+	1238.2703	387.0
[M+Na]+	1260.2522	385.7
[M-H]-	1236.2557	358.5
[M+NH4]+	1255.2968	389.7
[M+K]+	1276.2262	405.9
[M+H-H2O]+	1220.2603	384.0
[M+HCOO]-	1282.2612	369.9
[M+CH3COO]-	1296.2769	368.6
[M+Na-2H]-	1258.2377	357.3
[M]+	1237.2625	396.4
[M]-	1237.2635	396.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1238.2703

387.0

[M+Na]+

1260.2522

385.7

[M-H]-

1236.2557

358.5

[M+NH4]+

1255.2968

389.7

[M+K]+

1276.2262

405.9

[M+H-H2O]+

1220.2603

384.0

[M+HCOO]-

1282.2612

369.9

[M+CH3COO]-

1296.2769

368.6

[M+Na-2H]-

1258.2377

357.3

[M]+

1237.2625

396.4

[M]-

1237.2635

396.4

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

Chebi:62586

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe