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 209.7
[M+Na]+ 515.26152 214.6
[M-H]- 491.26502 213.4
[M+NH4]+ 510.30612 218.2
[M+K]+ 531.23546 213.4
[M+H-H2O]+ 475.26956 206.0
[M+HCOO]- 537.27050 204.7
[M+CH3COO]- 551.28615 214.3
[M+Na-2H]- 513.24697 208.5
[M]+ 492.27175 210.3
[M]- 492.27285 210.3
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.