CID 102153520

Squamosinin a

Structural Information

Molecular Formula
C36H62O8
SMILES
CCCCCC(C1CCC(O1)C2CCC(O2)C3CCC(O3)C(CCCCCCCCCCC(CC4=CC(OC4=O)C)O)O)O
InChI
InChI=1S/C36H62O8/c1-3-4-11-15-28(38)30-17-19-32(42-30)34-21-22-35(44-34)33-20-18-31(43-33)29(39)16-13-10-8-6-5-7-9-12-14-27(37)24-26-23-25(2)41-36(26)40/h23,25,27-35,37-39H,3-22,24H2,1-2H3
InChIKey
LSLPYJYSYKQINA-UHFFFAOYSA-N
Compound name
4-[2,13-dihydroxy-13-[5-[5-[5-(1-hydroxyhexyl)oxolan-2-yl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

622.44446 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.45174 260.9
[M+Na]+ 645.43368 254.1
[M-H]- 621.43718 269.0
[M+NH4]+ 640.47828 261.6
[M+K]+ 661.40762 254.4
[M+H-H2O]+ 605.44172 258.7
[M+HCOO]- 667.44266 263.9
[M+CH3COO]- 681.45831 259.0
[M+Na-2H]- 643.41913 243.3
[M]+ 622.44391 263.6
[M]- 622.44501 263.6
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.