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

438
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 314.8
[M+Na]+ 978.70046 317.6
[M-H]- 954.70396 308.1
[M+NH4]+ 973.74506 315.7
[M+K]+ 994.67440 322.6
[M+H-H2O]+ 938.70850 311.9
[M+HCOO]- 1000.7094 313.6
[M+CH3COO]- 1014.7251 320.1
[M+Na-2H]- 976.68591 291.1
[M]+ 955.71069 310.0
[M]- 955.71179 310.0
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.