CID 10365517

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

Structural Information

Molecular Formula
C24H32O7
SMILES
C[C@]12C[C@H]([C@H]3[C@H]([C@@]14[C@H](O4)C[C@@H]2C5=COC(=O)C=C5)CC[C@]6([C@@]3(CC[C@@H](C6)O)CO)O)O
InChI
InChI=1S/C24H32O7/c1-21-10-17(27)20-15(5-7-23(29)9-14(26)4-6-22(20,23)12-25)24(21)18(31-24)8-16(21)13-2-3-19(28)30-11-13/h2-3,11,14-18,20,25-27,29H,4-10,12H2,1H3/t14-,15+,16+,17+,18+,20+,21+,22-,23-,24+/m0/s1
InChIKey
LKJCXBYOBRRWCR-XZLROWKBSA-N
Compound name
5-[(1R,2S,4R,6R,7R,9R,10S,11R,14S,16S)-9,14,16-trihydroxy-11-(hydroxymethyl)-7-methyl-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

432.2148 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.22208 194.7
[M+Na]+ 455.20402 202.7
[M-H]- 431.20752 200.6
[M+NH4]+ 450.24862 207.2
[M+K]+ 471.17796 201.6
[M+H-H2O]+ 415.21206 190.0
[M+HCOO]- 477.21300 194.9
[M+CH3COO]- 491.22865 201.8
[M+Na-2H]- 453.18947 198.6
[M]+ 432.21425 196.1
[M]- 432.21535 196.1
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.