CID 131823064

Dg(13d5/13d5/0:0)

Structural Information

Molecular Formula
C51H88O7
SMILES
CCCCCC1=C(C(=C(O1)CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC2=C(C(=C(O2)CCCCC)C)C)C)C
InChI
InChI=1S/C51H88O7/c1-7-9-27-33-46-41(3)43(5)48(57-46)35-29-23-19-15-11-13-17-21-25-31-37-50(53)55-40-45(39-52)56-51(54)38-32-26-22-18-14-12-16-20-24-30-36-49-44(6)42(4)47(58-49)34-28-10-8-2/h45,52H,7-40H2,1-6H3/t45-/m0/s1
InChIKey
SVARFIUTWMRQHH-GWHBCOKCSA-N
Compound name
[(2S)-2-[13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoyloxy]-3-hydroxypropyl] 13-(3,4-dimethyl-5-pentylfuran-2-yl)tridecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

812.653 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.66028 290.9
[M+Na]+ 835.64222 302.8
[M-H]- 811.64572 281.0
[M+NH4]+ 830.68682 299.5
[M+K]+ 851.61616 303.4
[M+H-H2O]+ 795.65026 297.4
[M+HCOO]- 857.65120 304.3
[M+CH3COO]- 871.66685 304.0
[M+Na-2H]- 833.62767 272.3
[M]+ 812.65245 294.8
[M]- 812.65355 294.8
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.