CID 131823069

Dg(13m5/11d3/0:0)

Structural Information

Molecular Formula
C46H78O7
SMILES
CCCCCC1=CC(=C(O1)CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC2=C(C(=C(O2)CCC)C)C)C
InChI
InChI=1S/C46H78O7/c1-6-8-23-29-40-34-37(3)42(51-40)30-24-19-15-11-9-10-12-17-21-26-32-45(48)50-36-41(35-47)52-46(49)33-27-22-18-14-13-16-20-25-31-44-39(5)38(4)43(53-44)28-7-2/h34,41,47H,6-33,35-36H2,1-5H3/t41-/m0/s1
InChIKey
KGROMCOANUFCET-RWYGWLOXSA-N
Compound name
[(2S)-2-[11-(3,4-dimethyl-5-propylfuran-2-yl)undecanoyloxy]-3-hydroxypropyl] 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

742.57477 Da
Monoisotopic Mass

14.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.58205 279.7
[M+Na]+ 765.56399 279.5
[M+NH4]+ 760.60859 278.5
[M+K]+ 781.53793 280.1
[M-H]- 741.56749 265.7
[M+Na-2H]- 763.54944 277.1
[M]+ 742.57422 276.1
[M]- 742.57532 276.1
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.