CID 167312532

Fetuin

Structural Information

Molecular Formula
C70H123NO10
SMILES
CCCCCC=CCC=CCCCCCCCCCC(=O)OCCCCCCCCCCCC=CCC=CCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=CCCC=CC)O
InChI
InChI=1S/C70H123NO10/c1-3-5-7-9-11-13-14-15-16-28-32-35-38-42-46-50-54-58-66(75)79-59-55-51-47-43-39-36-33-30-27-25-23-21-19-17-18-20-22-24-26-29-31-34-37-41-45-49-53-57-65(74)71-62(63(73)56-52-48-44-40-12-10-8-6-4-2)61-80-70-69(78)68(77)67(76)64(60-72)81-70/h4,6,11-13,15-18,21,23,40,52,56,62-64,67-70,72-73,76-78H,3,5,7-10,14,19-20,22,24-39,41-51,53-55,57-61H2,1-2H3,(H,71,74)
InChIKey
XZDRNDBKYKTHMT-UHFFFAOYSA-N
Compound name
[30-[[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradeca-4,8,12-trien-2-yl]amino]-30-oxotriaconta-12,15-dienyl] icosa-11,14-dienoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

595
References

0
Patents

1137.9147 Da
Monoisotopic Mass

20.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1138.921976 348.8
[M+Na]+ 1160.903918 349.7
[M-H]- 1136.907424 337.6
[M+NH4]+ 1155.948523 349.9
[M+K]+ 1176.877858 360.0
[M+H-H2O]+ 1120.911960 345.2
[M+HCOO]- 1182.912901 343.1
[M+CH3COO]- 1196.928551 350.6
[M+Na-2H]- 1158.889366 321.2
[M]+ 1137.91415142 347.1
[M]- 1137.91524858 347.1
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.