CID 10251344

5-[(1r,2s,4r,6r,7r,9r,10s,11r,14s,16s)-9,14,16-trihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one

Structural Information

Molecular Formula
C24H32O6
SMILES
C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O)O)O
InChI
InChI=1S/C24H32O6/c1-21-7-5-14(25)10-23(21,28)8-6-15-20(21)17(26)11-22(2)16(9-18-24(15,22)30-18)13-3-4-19(27)29-12-13/h3-4,12,14-18,20,25-26,28H,5-11H2,1-2H3/t14-,15+,16+,17+,18+,20+,21+,22+,23-,24+/m0/s1
InChIKey
BWPWHFUZSHEWAZ-XIMNLYDUSA-N
Compound name
5-[(1R,2S,4R,6R,7R,9R,10S,11R,14S,16S)-9,14,16-trihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.21988 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.22716 192.5
[M+Na]+ 439.20910 201.1
[M-H]- 415.21260 199.7
[M+NH4]+ 434.25370 206.3
[M+K]+ 455.18304 200.0
[M+H-H2O]+ 399.21714 187.2
[M+HCOO]- 461.21808 194.1
[M+CH3COO]- 475.23373 200.4
[M+Na-2H]- 437.19455 196.0
[M]+ 416.21933 193.8
[M]- 416.22043 193.8
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.