CID 167312537

9075-68-7

Structural Information

Molecular Formula
C57H97NO10
SMILES
CCCCCC=CCC=CCCCCCCCC(=O)OCCCCCC=CC=CCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C=CCCC=CCCC=CCC)O
InChI
InChI=1S/C57H97NO10/c1-3-5-7-9-11-13-15-16-18-22-25-29-33-37-41-45-53(62)66-46-42-38-34-30-26-23-20-17-19-21-24-28-32-36-40-44-52(61)58-49(48-67-57-56(65)55(64)54(63)51(47-59)68-57)50(60)43-39-35-31-27-14-12-10-8-6-4-2/h6,8,11,13-14,16-18,20,23,26-27,39,43,49-51,54-57,59-60,63-65H,3-5,7,9-10,12,15,19,21-22,24-25,28-38,40-42,44-48H2,1-2H3,(H,58,61)
InChIKey
YIWADXQWNRTSFS-UHFFFAOYSA-N
Compound name
[18-[[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadeca-4,8,12-trien-2-yl]amino]-18-oxooctadeca-6,8-dienyl] octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

436
References

0
Patents

955.71124 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 956.71852 319.8
[M+Na]+ 978.70046 322.0
[M+NH4]+ 973.74506 318.1
[M+K]+ 994.67440 324.3
[M-H]- 954.70396 311.9
[M+Na-2H]- 976.68591 316.0
[M]+ 955.71069 318.3
[M]- 955.71179 318.3
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.