CID 52931298

Lmst01010250

Structural Information

Molecular Formula
C27H44O4
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@]34C2=C[C@@H]([C@@]5([C@@]3(CC[C@@H](C5)O)C)OO4)O)C
InChI
InChI=1S/C27H44O4/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23(29)27-16-19(28)11-12-25(27,5)26(22,30-31-27)14-13-24(20,21)4/h15,17-21,23,28-29H,6-14,16H2,1-5H3/t18-,19+,20-,21+,23+,24-,25-,26-,27+/m1/s1
InChIKey
SUKPXTNRRMFHTM-BCBAPGJRSA-N
Compound name
(1R,2S,5R,8R,9R,12R,13R,16S)-9,13-dimethyl-8-[(2R)-6-methylheptan-2-yl]-18,19-dioxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-3-ene-2,16-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

432.32397 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.33125 207.4
[M+Na]+ 455.31319 210.2
[M-H]- 431.31669 211.2
[M+NH4]+ 450.35779 227.3
[M+K]+ 471.28713 206.8
[M+H-H2O]+ 415.32123 202.3
[M+HCOO]- 477.32217 208.9
[M+CH3COO]- 491.33782 213.5
[M+Na-2H]- 453.29864 204.2
[M]+ 432.32342 204.8
[M]- 432.32452 204.8
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.