CID 171116450

Anatoluin a

Structural Information

Molecular Formula
C28H44O3
SMILES
C[C@H](/C=C/[C@H](C)C(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)O4)O)C
InChI
InChI=1S/C28H44O3/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-28)14-13-25(21,22)5/h7-8,15,17-22,24,29-30H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,22-,24-,25+,26+,27+,28-/m0/s1
InChIKey
SGSRWXXPRXGSLA-VGYMNWRNSA-N
Compound name
(1R,2S,5R,8R,9R,12R,13R,16S)-8-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18-oxapentacyclo[10.5.1.01,13.04,12.05,9]octadec-3-ene-2,16-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.32904 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.33632 221.4
[M+Na]+ 451.31826 221.4
[M-H]- 427.32176 221.3
[M+NH4]+ 446.36286 236.2
[M+K]+ 467.29220 219.1
[M+H-H2O]+ 411.32630 210.8
[M+HCOO]- 473.32724 217.4
[M+CH3COO]- 487.34289 224.6
[M+Na-2H]- 449.30371 218.1
[M]+ 428.32849 227.5
[M]- 428.32959 227.5
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.