CID 131823083

Dg(9d3/9d3/0:0)

Structural Information

Molecular Formula
C39H64O7
SMILES
CCCC1=C(C(=C(O1)CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC2=C(C(=C(O2)CCC)C)C)C)C
InChI
InChI=1S/C39H64O7/c1-7-21-34-29(3)31(5)36(45-34)23-17-13-9-11-15-19-25-38(41)43-28-33(27-40)44-39(42)26-20-16-12-10-14-18-24-37-32(6)30(4)35(46-37)22-8-2/h33,40H,7-28H2,1-6H3/t33-/m0/s1
InChIKey
UPQVMLHMFBLTRA-XIFFEERXSA-N
Compound name
[(2S)-2-[9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoyloxy]-3-hydroxypropyl] 9-(3,4-dimethyl-5-propylfuran-2-yl)nonanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

644.4652 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.47248 270.6
[M+Na]+ 667.45442 276.0
[M+NH4]+ 662.49902 258.4
[M+K]+ 683.42836 258.8
[M-H]- 643.45792 247.9
[M+Na-2H]- 665.43987 265.7
[M]+ 644.46465 271.3
[M]- 644.46575 271.3
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.