CID 74999875

4-[2-hydroxy-12-[5-(1,4,5-trihydroxydodecyl)oxolan-2-yl]dodecyl]-2-methyl-2h-furan-5-one

Structural Information

Molecular Formula
C33H60O7
SMILES
CCCCCCCC(C(CCC(C1CCC(O1)CCCCCCCCCCC(CC2=CC(OC2=O)C)O)O)O)O
InChI
InChI=1S/C33H60O7/c1-3-4-5-10-15-18-29(35)30(36)20-21-31(37)32-22-19-28(40-32)17-14-12-9-7-6-8-11-13-16-27(34)24-26-23-25(2)39-33(26)38/h23,25,27-32,34-37H,3-22,24H2,1-2H3
InChIKey
WYLPUBYVBIPLKH-UHFFFAOYSA-N
Compound name
4-[2-hydroxy-12-[5-(1,4,5-trihydroxydodecyl)oxolan-2-yl]dodecyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.4339 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.44118 254.7
[M+Na]+ 591.42312 248.8
[M-H]- 567.42662 253.3
[M+NH4]+ 586.46772 256.2
[M+K]+ 607.39706 246.2
[M+H-H2O]+ 551.43116 247.6
[M+HCOO]- 613.43210 259.2
[M+CH3COO]- 627.44775 250.1
[M+Na-2H]- 589.40857 239.9
[M]+ 568.43335 259.3
[M]- 568.43445 259.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.