CID 53262333

Chebi:62598

Structural Information

Molecular Formula
C87H172O4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCC[C@H]([C@H](C)CCCCCCCCCCCCCCCCCC)O)O)C(=O)O
InChI
InChI=1S/C87H172O4/c1-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-33-40-46-52-58-64-70-76-83(87(90)91)86(89)78-72-66-60-54-48-42-36-35-39-45-51-57-63-69-75-82-79-84(82)80(3)73-67-61-55-49-43-37-32-29-30-34-41-47-53-59-65-71-77-85(88)81(4)74-68-62-56-50-44-38-31-22-20-18-16-14-12-10-8-6-2/h80-86,88-89H,5-79H2,1-4H3,(H,90,91)/t80-,81-,82-,83-,84-,85-,86-/m1/s1
InChIKey
VQIFBMCPLMTMMN-BQAHLDFFSA-N
Compound name
(2R)-2-[(1R)-1-hydroxy-17-[(1R,2R)-2-[(2R,21R,22R)-21-hydroxy-22-methyltetracontan-2-yl]cyclopropyl]heptadecyl]hexacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1281.3256 Da
Monoisotopic Mass

41.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1282.3329 393.0
[M+Na]+ 1304.3148 390.4
[M-H]- 1280.3183 364.1
[M+NH4]+ 1299.3594 395.0
[M+K]+ 1320.2888 412.5
[M+H-H2O]+ 1264.3229 389.3
[M+HCOO]- 1326.3238 370.6
[M+CH3COO]- 1340.3395 372.6
[M+Na-2H]- 1302.3003 362.3
[M]+ 1281.3251 402.5
[M]- 1281.3261 402.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.