CID 25245533

Compound np-016604

Structural Information

Molecular Formula
C49H86O15
SMILES
CCCCCCCCCCCCCCCC(=O)OC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C49H86O15/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-40(51)59-34-37(62-41(52)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)35-60-48-47(58)45(56)43(54)39(64-48)36-61-49-46(57)44(55)42(53)38(33-50)63-49/h5,7,11,13,17-18,37-39,42-50,53-58H,3-4,6,8-10,12,14-16,19-36H2,1-2H3/b7-5-,13-11-,18-17-
InChIKey
IJEZFJFCQWYKEM-SVNQLWEDSA-N
Compound name
[2-hexadecanoyloxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

914.5967 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 915.60398 309.4
[M+Na]+ 937.58592 305.8
[M+NH4]+ 932.63052 304.8
[M+K]+ 953.55986 307.9
[M-H]- 913.58942 301.7
[M+Na-2H]- 935.57137 305.1
[M]+ 914.59615 306.5
[M]- 914.59725 306.5
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.