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]+ 433.331246 207.4
[M+Na]+ 455.313188 210.2
[M-H]- 431.316694 211.2
[M+NH4]+ 450.357793 227.3
[M+K]+ 471.287128 206.8
[M+H-H2O]+ 415.321230 202.3
[M+HCOO]- 477.322171 208.9
[M+CH3COO]- 491.337821 213.5
[M+Na-2H]- 453.298636 204.2
[M]+ 432.32342142 204.8
[M]- 432.32451858 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.