CID 139291714

Chebi:145046

Structural Information

Molecular Formula
C27H40O8
SMILES
CC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C
InChI
InChI=1S/C27H40O8/c1-13(29)27-20(35-27)11-18-16-5-4-14-10-15(6-8-25(14,2)17(16)7-9-26(18,27)3)33-24-23(32)22(31)21(30)19(12-28)34-24/h4,15-24,28,30-32H,5-12H2,1-3H3/t15-,16+,17-,18-,19+,20+,21+,22-,23+,24+,25-,26-,27+/m0/s1
InChIKey
SQOBYKQKYDLAPW-JTUWGOFYSA-N
Compound name
1-[(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-14-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.2723 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.27958 213.9
[M+Na]+ 515.26152 221.9
[M+NH4]+ 510.30612 224.4
[M+K]+ 531.23546 216.3
[M-H]- 491.26502 224.6
[M+Na-2H]- 513.24697 214.5
[M]+ 492.27175 219.4
[M]- 492.27285 219.4
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.