CID 167312532

9014-81-7

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
2
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]+ 1138.9220 348.8
[M+Na]+ 1160.9039 349.7
[M-H]- 1136.9074 337.6
[M+NH4]+ 1155.9485 349.9
[M+K]+ 1176.8779 360.0
[M+H-H2O]+ 1120.9120 345.2
[M+HCOO]- 1182.9129 343.1
[M+CH3COO]- 1196.9286 350.6
[M+Na-2H]- 1158.8894 321.2
[M]+ 1137.9142 347.1
[M]- 1137.9152 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.