CID 11144140

(1r,2s,4r,5r,6r,7r,10s,11r,14s,16r)-5,14-dihydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-11-carbaldehyde

Structural Information

Molecular Formula
C24H30O6
SMILES
C[C@]12CC[C@H]3[C@H]([C@@]14[C@H](O4)[C@@H]([C@@H]2C5=COC(=O)C=C5)O)CC[C@H]6[C@@]3(CC[C@@H](C6)O)C=O
InChI
InChI=1S/C24H30O6/c1-22-8-7-16-17(4-3-14-10-15(26)6-9-23(14,16)12-25)24(22)21(30-24)20(28)19(22)13-2-5-18(27)29-11-13/h2,5,11-12,14-17,19-21,26,28H,3-4,6-10H2,1H3/t14-,15+,16+,17-,19+,20-,21-,22-,23-,24-/m1/s1
InChIKey
JNBBHUNHDKWCIR-DFJCLZAPSA-N
Compound name
(1R,2S,4R,5R,6R,7R,10S,11R,14S,16R)-5,14-dihydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-11-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.20422 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.21150 192.5
[M+Na]+ 437.19344 200.6
[M-H]- 413.19694 200.8
[M+NH4]+ 432.23804 205.0
[M+K]+ 453.16738 198.8
[M+H-H2O]+ 397.20148 186.5
[M+HCOO]- 459.20242 196.1
[M+CH3COO]- 473.21807 200.5
[M+Na-2H]- 435.17889 195.0
[M]+ 414.20367 193.7
[M]- 414.20477 193.7
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.