CID 129713749

Chembl5437908

Structural Information

Molecular Formula
C28H42O4
SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC(=O)C2=C3[C@H](CC[C@]12C)[C@]4(CC[C@@H](C[C@@]45[C@@H]([C@H]3O)O5)O)C
InChI
InChI=1S/C28H42O4/c1-15(2)16(3)7-8-17(4)20-13-21(30)23-22-19(10-11-26(20,23)5)27(6)12-9-18(29)14-28(27)25(32-28)24(22)31/h7-8,15-20,24-25,29,31H,9-14H2,1-6H3/b8-7+/t16-,17+,18-,19-,20+,24-,25+,26+,27+,28+/m0/s1
InChIKey
OPDHOWKNJJDTHH-CMZUEXGSSA-N
Compound name
(1S,2R,5S,7S,9R,10S,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-5,10-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-13-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.30832 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.31560 205.8
[M+Na]+ 465.29754 210.9
[M-H]- 441.30104 209.2
[M+NH4]+ 460.34214 218.9
[M+K]+ 481.27148 207.1
[M+H-H2O]+ 425.30558 202.3
[M+HCOO]- 487.30652 205.6
[M+CH3COO]- 501.32217 234.9
[M+Na-2H]- 463.28299 201.7
[M]+ 442.30777 206.4
[M]- 442.30887 206.4
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.